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PUBCHEM-ZINC03086381

 MMsINC code: MMs02991829
Type: Neutral
Formula: C13H13N3O2S2
SMILES:   S(=O)(=O)(NNC(=S)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C13H13N3O2S2/c17-20(18,12-9-5-2-6-10-12)16-15-13(19)14-11-7-3-1-4-8-11/h1-10,16H,(H2,14,15,19)

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Potential Energy
Epot(MMFF94)=102.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.398 g/mol  logS: -4.49014  SlogP: 1.8665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339561  Sterimol/B1: 3.72384  Sterimol/B2: 3.80228  Sterimol/B3: 3.95217
  Sterimol/B4: 4.68938  Sterimol/L: 16.4262 
 
 Surface and Volume Properties
  Accessible surface: 519.879  Positive charged surface: 238.513  Negative charged surface: 281.366  Volume: 266.625
  Hydrophobic surface: 358.834  Hydrophilic surface: 161.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.