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CHEMBRIDGE-ZINC01175417

 MMsINC code: MMs00680284
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(Cc1c(cc(cc1C)C)C)c1[nH]cc(n1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19N3O2S/c1-12-8-13(2)17(14(3)9-12)11-25-19-20-10-18(21-19)15-4-6-16(7-5-15)22(23)24/h4-10H,11H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -7.98731  SlogP: 5.46886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845196  Sterimol/B1: 4.42477  Sterimol/B2: 4.74637  Sterimol/B3: 4.74706
  Sterimol/B4: 6.08516  Sterimol/L: 19.297 
 
 Surface and Volume Properties
  Accessible surface: 617.61  Positive charged surface: 317.042  Negative charged surface: 300.568  Volume: 334.5
  Hydrophobic surface: 446.056  Hydrophilic surface: 171.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.