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NCID-ZINC01586250

 MMsINC code: MMs02242443
Type: Neutral
Formula: C10H8O2S
SMILES:   s1c(ccc1\C=C/1\OC(=O)C=C\1)C
InChI:   InChI=1/C10H8O2S/c1-7-2-4-9(13-7)6-8-3-5-10(11)12-8/h2-6H,1H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.238 g/mol  logS: -3.43291  SlogP: 2.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121656  Sterimol/B1: 2.23788  Sterimol/B2: 2.45207  Sterimol/B3: 2.49677
  Sterimol/B4: 5.63944  Sterimol/L: 12.9876 
 
 Surface and Volume Properties
  Accessible surface: 376.228  Positive charged surface: 176.132  Negative charged surface: 200.097  Volume: 175.125
  Hydrophobic surface: 301.707  Hydrophilic surface: 74.521
 
 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.