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ASINEX-ZINC04927854

 MMsINC code: MMs00404954
Type: Neutral
Formula: C18H20N4O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccncc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H20N4O5S/c23-18(20-13-14-4-8-19-9-5-14)15-6-10-21(11-7-15)28(26,27)17-3-1-2-16(12-17)22(24)25/h1-5,8-9,12,15H,6-7,10-11,13H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -3.07986  SlogP: 1.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111224  Sterimol/B1: 2.48432  Sterimol/B2: 5.61819  Sterimol/B3: 6.0124
  Sterimol/B4: 6.2443  Sterimol/L: 16.2381 
 
 Surface and Volume Properties
  Accessible surface: 637.569  Positive charged surface: 373.621  Negative charged surface: 263.947  Volume: 350.5
  Hydrophobic surface: 438.333  Hydrophilic surface: 199.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.