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PUBCHEM-ZINC05961218

 MMsINC code: MMs03462210
Type: Neutral
Formula: C10H10O2S
SMILES:   S(C)c1ccc(cc1)\C=C/C(O)=O
InChI:   InChI=1/C10H10O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -2.8815  SlogP: 2.5063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642638  Sterimol/B1: 2.48253  Sterimol/B2: 3.3355  Sterimol/B3: 3.55937
  Sterimol/B4: 4.09821  Sterimol/L: 12.8053 
 
 Surface and Volume Properties
  Accessible surface: 385.151  Positive charged surface: 203.278  Negative charged surface: 181.873  Volume: 181.875
  Hydrophobic surface: 262.198  Hydrophilic surface: 122.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.