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PUBCHEM-ZINC05969475

 MMsINC code: MMs03468093
Type: Neutral
Formula: C9H12OS3
SMILES:   s1c(ccc1\C=C(\S(=O)C)/SC)C
InChI:   InChI=1/C9H12OS3/c1-7-4-5-8(12-7)6-9(11-2)13(3)10/h4-6H,1-3H3/b9-6+/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.392 g/mol  logS: -3.35836  SlogP: 3.09642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956541  Sterimol/B1: 2.42006  Sterimol/B2: 3.85459  Sterimol/B3: 4.00218
  Sterimol/B4: 4.89826  Sterimol/L: 13.0483 
 
 Surface and Volume Properties
  Accessible surface: 421.318  Positive charged surface: 233.856  Negative charged surface: 187.463  Volume: 209.5
  Hydrophobic surface: 359.015  Hydrophilic surface: 62.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.