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ENAMINE-ZINC04241714

 MMsINC code: MMs01536637
Type: Neutral
Formula: C17H14N4O3S
SMILES:   S(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C17H14N4O3S/c1-11-18-15-5-3-2-4-14(15)17(19-11)25-10-16(22)20-12-6-8-13(9-7-12)21(23)24/h2-9H,10H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -6.24603  SlogP: 3.57722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011172  Sterimol/B1: 1.969  Sterimol/B2: 2.50936  Sterimol/B3: 2.91202
  Sterimol/B4: 8.77727  Sterimol/L: 19.1823 
 
 Surface and Volume Properties
  Accessible surface: 596.256  Positive charged surface: 301.63  Negative charged surface: 289.591  Volume: 311.75
  Hydrophobic surface: 407.82  Hydrophilic surface: 188.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.