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IBS-ZINC01770776

 MMsINC code: MMs01773732
Type: Neutral
Formula: C13H8N4O2S3
SMILES:   s1c2c(nc1SCc1nc3SC=Cn3c1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H8N4O2S3/c18-17(19)9-1-2-11-10(5-9)15-13(22-11)21-7-8-6-16-3-4-20-12(16)14-8/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.431 g/mol  logS: -6.118  SlogP: 4.4936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215225  Sterimol/B1: 3.16341  Sterimol/B2: 3.2004  Sterimol/B3: 4.00634
  Sterimol/B4: 5.04592  Sterimol/L: 19.7167 
 
 Surface and Volume Properties
  Accessible surface: 544.567  Positive charged surface: 201.959  Negative charged surface: 342.608  Volume: 275.25
  Hydrophobic surface: 337.755  Hydrophilic surface: 206.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.