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NCID-ZINC01715292

 MMsINC code: MMs02341208
Type: Neutral
Formula: C9H8O2S
SMILES:   s1cc(cc1)\C=C/1\CCOC\1=O
InChI:   InChI=1/C9H8O2S/c10-9-8(1-3-11-9)5-7-2-4-12-6-7/h2,4-6H,1,3H2/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.96653  SlogP: 2.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700746  Sterimol/B1: 2.51575  Sterimol/B2: 2.67508  Sterimol/B3: 3.29721
  Sterimol/B4: 4.55501  Sterimol/L: 11.6172 
 
 Surface and Volume Properties
  Accessible surface: 350.242  Positive charged surface: 184.955  Negative charged surface: 165.287  Volume: 163.25
  Hydrophobic surface: 301.134  Hydrophilic surface: 49.108
 
 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.