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ENAMINE-ZINC03299726

 MMsINC code: MMs01357866
Type: Neutral
Formula: C12H11NO2S2
SMILES:   S1C=C(N(CC(O)=O)C1=S)c1ccc(cc1)C
InChI:   InChI=1/C12H11NO2S2/c1-8-2-4-9(5-3-8)10-7-17-12(16)13(10)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=62.5079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.357 g/mol  logS: -4.30577  SlogP: 2.71172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775231  Sterimol/B1: 3.06807  Sterimol/B2: 3.1348  Sterimol/B3: 4.49083
  Sterimol/B4: 5.42736  Sterimol/L: 13.6747 
 
 Surface and Volume Properties
  Accessible surface: 449.698  Positive charged surface: 198.805  Negative charged surface: 250.893  Volume: 234.5
  Hydrophobic surface: 247.938  Hydrophilic surface: 201.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01357867
ENAMINE-ZINC03299726