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NCID-ZINC05496781

 MMsINC code: MMs02468119
Type: Neutral
Formula: C11H12OS
SMILES:   S(=O)(\C=C/C(C)=C)c1ccccc1
InChI:   InChI=1/C11H12OS/c1-10(2)8-9-13(12)11-6-4-3-5-7-11/h3-9H,1H2,2H3/b9-8-/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -3.0877  SlogP: 2.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718065  Sterimol/B1: 2.71694  Sterimol/B2: 2.95578  Sterimol/B3: 3.92595
  Sterimol/B4: 4.36376  Sterimol/L: 13.3971 
 
 Surface and Volume Properties
  Accessible surface: 407.37  Positive charged surface: 231.896  Negative charged surface: 175.474  Volume: 194.875
  Hydrophobic surface: 348.92  Hydrophilic surface: 58.45
 
 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.