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PUBCHEM-ZINC00480710

 MMsINC code: MMs02689725
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)=77.7718 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: 0.102892  Sterimol/B1: 2.44051  Sterimol/B2: 3.9532  Sterimol/B3: 4.04295
  Sterimol/B4: 5.03726  Sterimol/L: 12.8695 
 
 Surface and Volume Properties
  Accessible surface: 422.342  Positive charged surface: 218.47  Negative charged surface: 203.872  Volume: 209.375
  Hydrophobic surface: 361.306  Hydrophilic surface: 61.036
 
 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


MMs02689726
PUBCHEM-ZINC00480710