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ENAMINE-ZINC03356970

 MMsINC code: MMs01393328
Type: Ionized
Formula: C10H9O2S2-
SMILES:   S1CCSC1c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H10O2S2/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10/h1-4,10H,5-6H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -3.60162  SlogP: 1.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464782  Sterimol/B1: 2.54757  Sterimol/B2: 3.62787  Sterimol/B3: 3.73327
  Sterimol/B4: 5.25695  Sterimol/L: 12.8661 
 
 Surface and Volume Properties
  Accessible surface: 397.965  Positive charged surface: 188.457  Negative charged surface: 209.508  Volume: 197.125
  Hydrophobic surface: 229.096  Hydrophilic surface: 168.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01393327
ENAMINE-ZINC03356970