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IFLAB-ZINC04139428

 MMsINC code: MMs02021730
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C20H26N4O3S/c1-3-22-10-12-23(13-11-22)19(18-5-4-14-28-18)15(2)21-20(25)16-6-8-17(9-7-16)24(26)27/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,21,25)/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.49485  SlogP: 3.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745641  Sterimol/B1: 2.58511  Sterimol/B2: 3.62811  Sterimol/B3: 4.01408
  Sterimol/B4: 7.82779  Sterimol/L: 19.7877 
 
 Surface and Volume Properties
  Accessible surface: 650.165  Positive charged surface: 371.622  Negative charged surface: 278.543  Volume: 376.375
  Hydrophobic surface: 497.852  Hydrophilic surface: 152.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02021731
IFLAB-ZINC04139428