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ASINEX-ZINC04756039

 MMsINC code: MMs00369695
Type: Neutral
Formula: C20H21N3O5S
SMILES:   s1cccc1C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H21N3O5S/c1-21(2)10-4-11-22-17(13-6-8-14(9-7-13)23(27)28)16(19(25)20(22)26)18(24)15-5-3-12-29-15/h3,5-9,12,16-17H,4,10-11H2,1-2H3/t16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.4575  SlogP: 2.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147628  Sterimol/B1: 3.91424  Sterimol/B2: 4.18759  Sterimol/B3: 5.15728
  Sterimol/B4: 9.41687  Sterimol/L: 17.1334 
 
 Surface and Volume Properties
  Accessible surface: 671.456  Positive charged surface: 360.279  Negative charged surface: 311.177  Volume: 373.125
  Hydrophobic surface: 488.32  Hydrophilic surface: 183.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00369699
ASINEX-ZINC04756039


MMs00369701
ASINEX-ZINC04756039


MMs00369697
ASINEX-ZINC04756039


MMs00369698
ASINEX-ZINC04756039


MMs00369702
ASINEX-ZINC04756039


MMs00369696
ASINEX-ZINC04756039


MMs00369700
ASINEX-ZINC04756039