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PUBCHEM-ZINC00120524

 MMsINC code: MMs02633826
Type: Neutral
Formula: C12H12OS
SMILES:   S(CC1=CCCC1=O)c1ccccc1
InChI:   InChI=1/C12H12OS/c13-12-8-4-5-10(12)9-14-11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.293 g/mol  logS: -3.16572  SlogP: 3.068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585884  Sterimol/B1: 3.34259  Sterimol/B2: 3.39636  Sterimol/B3: 3.70573
  Sterimol/B4: 4.19028  Sterimol/L: 13.5771 
 
 Surface and Volume Properties
  Accessible surface: 423.797  Positive charged surface: 230.847  Negative charged surface: 192.951  Volume: 202.25
  Hydrophobic surface: 333.039  Hydrophilic surface: 90.758
 
 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.