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ENAMINE-ZINC03356970

 MMsINC code: MMs01393327
Type: Neutral
Formula: C10H10O2S2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -3.34117  SlogP: 2.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389153  Sterimol/B1: 2.51646  Sterimol/B2: 3.57777  Sterimol/B3: 3.69193
  Sterimol/B4: 5.17522  Sterimol/L: 12.7742 
 
 Surface and Volume Properties
  Accessible surface: 406.62  Positive charged surface: 225.556  Negative charged surface: 181.064  Volume: 199.375
  Hydrophobic surface: 235.991  Hydrophilic surface: 170.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01393328
ENAMINE-ZINC03356970