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ENAMINE-ZINC03299726

 MMsINC code: MMs01357867
Type: Ionized
Formula: C12H10NO2S2-
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)/p-1

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Potential Energy
Epot(MMFF94)=54.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -4.56622  SlogP: 1.37702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126464  Sterimol/B1: 3.03922  Sterimol/B2: 3.31833  Sterimol/B3: 4.82141
  Sterimol/B4: 4.86999  Sterimol/L: 13.8208 
 
 Surface and Volume Properties
  Accessible surface: 453.259  Positive charged surface: 188.834  Negative charged surface: 264.425  Volume: 235.375
  Hydrophobic surface: 259.038  Hydrophilic surface: 194.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01357866
ENAMINE-ZINC03299726