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IBS-ZINC04976379

 MMsINC code: MMs01909730
Type: Neutral
Formula: C9H13NO2S2
SMILES:   S(=O)(=O)(N=S(C)C)c1ccc(cc1)C
InChI:   InChI=1/C9H13NO2S2/c1-8-4-6-9(7-5-8)14(11,12)10-13(2)3/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=57.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.34 g/mol  logS: -2.97723  SlogP: 1.85032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987524  Sterimol/B1: 2.76603  Sterimol/B2: 3.58269  Sterimol/B3: 3.78677
  Sterimol/B4: 4.97922  Sterimol/L: 13.4294 
 
 Surface and Volume Properties
  Accessible surface: 434.803  Positive charged surface: 226.323  Negative charged surface: 208.481  Volume: 206.5
  Hydrophobic surface: 362.787  Hydrophilic surface: 72.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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.