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ENAMINE-ZINC03200577

 MMsINC code: MMs01304208
Type: Neutral
Formula: C14H11N5O2S2
SMILES:   s1cc(nc1Nc1cnc(SC)nc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11N5O2S2/c1-22-13-15-6-10(7-16-13)17-14-18-12(8-23-14)9-2-4-11(5-3-9)19(20)21/h2-8H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.407 g/mol  logS: -6.18798  SlogP: 3.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123792  Sterimol/B1: 2.33467  Sterimol/B2: 2.5008  Sterimol/B3: 3.29981
  Sterimol/B4: 6.05151  Sterimol/L: 19.3128 
 
 Surface and Volume Properties
  Accessible surface: 567.857  Positive charged surface: 276.973  Negative charged surface: 290.883  Volume: 289.625
  Hydrophobic surface: 366.246  Hydrophilic surface: 201.611
 
 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.