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CHEMBRIDGE-ZINC00995022

 MMsINC code: MMs00650851
Type: Neutral
Formula: C15H9ClN4O3S
SMILES:   Clc1ncccc1C(=O)Nc1scc(n1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H9ClN4O3S/c16-13-11(2-1-7-17-13)14(21)19-15-18-12(8-24-15)9-3-5-10(6-4-9)20(22)23/h1-8H,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=94.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.781 g/mol  logS: -5.79906  SlogP: 4.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.37145e-07  Sterimol/B1: 2.17842  Sterimol/B2: 2.19158  Sterimol/B3: 2.55874
  Sterimol/B4: 6.50311  Sterimol/L: 18.9228 
 
 Surface and Volume Properties
  Accessible surface: 554.154  Positive charged surface: 230.005  Negative charged surface: 324.149  Volume: 290.625
  Hydrophobic surface: 400.815  Hydrophilic surface: 153.339
 
 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.