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APOLLO-ZINC00163322

 MMsINC code: MMs00047099
Type: Neutral
Formula: C13H7N3O3S2
SMILES:   s1c2ncccc2nc1Sc1ccc([N+](=O)[O-])cc1C=O
InChI:   InChI=1/C13H7N3O3S2/c17-7-8-6-9(16(18)19)3-4-11(8)20-13-15-10-2-1-5-14-12(10)21-13/h1-7H

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Potential Energy
Epot(MMFF94)=81.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.349 g/mol  logS: -5.81969  SlogP: 3.5632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114131  Sterimol/B1: 3.55344  Sterimol/B2: 4.21619  Sterimol/B3: 4.65957
  Sterimol/B4: 4.92741  Sterimol/L: 15.2918 
 
 Surface and Volume Properties
  Accessible surface: 489.134  Positive charged surface: 209.449  Negative charged surface: 279.686  Volume: 254.75
  Hydrophobic surface: 300.594  Hydrophilic surface: 188.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.