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PUBCHEM-ZINC03104615

 MMsINC code: MMs02994300
Type: Neutral
Formula: C12H10N4O2S3
SMILES:   s1c(ccc1S(=O)(=O)NCc1cccnc1)-c1nnsc1
InChI:   InChI=1/C12H10N4O2S3/c17-21(18,14-7-9-2-1-5-13-6-9)12-4-3-11(20-12)10-8-19-16-15-10/h1-6,8,14H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.436 g/mol  logS: -2.75588  SlogP: 2.4065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945119  Sterimol/B1: 2.54029  Sterimol/B2: 3.00775  Sterimol/B3: 4.66858
  Sterimol/B4: 6.91332  Sterimol/L: 16.491 
 
 Surface and Volume Properties
  Accessible surface: 528.559  Positive charged surface: 287.562  Negative charged surface: 240.997  Volume: 271
  Hydrophobic surface: 372.791  Hydrophilic surface: 155.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.