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PUBCHEM-ZINC03629838

 MMsINC code: MMs03027029
Type: Neutral
Formula: C12H14O2S2
SMILES:   S1CCSC1c1ccc(cc1)C(C(O)=O)C
InChI:   InChI=1/C12H14O2S2/c1-8(11(13)14)9-2-4-10(5-3-9)12-15-6-7-16-12/h2-5,8,12H,6-7H2,1H3,(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.374 g/mol  logS: -3.60441  SlogP: 3.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866656  Sterimol/B1: 2.19873  Sterimol/B2: 3.38351  Sterimol/B3: 4.45942
  Sterimol/B4: 5.15221  Sterimol/L: 13.7269 
 
 Surface and Volume Properties
  Accessible surface: 458.216  Positive charged surface: 273.963  Negative charged surface: 184.253  Volume: 233.375
  Hydrophobic surface: 275.977  Hydrophilic surface: 182.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03027030
PUBCHEM-ZINC03629838