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PUBCHEM-ZINC05770466

 MMsINC code: MMs03381534
Type: Neutral
Formula: C12H10O3S3
SMILES:   S1CCSC1=C(C(=O)\C=C\c1sccc1)C(O)=O
InChI:   InChI=1/C12H10O3S3/c13-9(4-3-8-2-1-5-16-8)10(11(14)15)12-17-6-7-18-12/h1-5H,6-7H2,(H,14,15)/b4-3+

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Potential Energy
Epot(MMFF94)=67.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.407 g/mol  logS: -4.76764  SlogP: 3.1066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00861684  Sterimol/B1: 2.33569  Sterimol/B2: 2.46793  Sterimol/B3: 3.21963
  Sterimol/B4: 5.25785  Sterimol/L: 15.7214 
 
 Surface and Volume Properties
  Accessible surface: 487.077  Positive charged surface: 249.437  Negative charged surface: 237.639  Volume: 246.375
  Hydrophobic surface: 315.236  Hydrophilic surface: 171.841
 
 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


MMs03381535
PUBCHEM-ZINC05770466