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PUBCHEM-ZINC06456638

MMsINC code: MMs03743065

Type: Neutral
Formula: C10H11NOS
SMILES:   s1cccc1\C=C/C(=O)NCC=C
InChI:   InChI=1/C10H11NOS/c1-2-7-11-10(12)6-5-9-4-3-8-13-9/h2-6,8H,1,7H2,(H,11,12)/b6-5-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.27 g/mol  logS: -2.33973  SlogP: 2.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403802  Sterimol/B1: 2.99248  Sterimol/B2: 3.35039  Sterimol/B3: 3.50807
  Sterimol/B4: 5.14608  Sterimol/L: 13.5358 
 
 Surface and Volume Properties
  Accessible surface: 405.361  Positive charged surface: 220.81  Negative charged surface: 184.551  Volume: 189.625
  Hydrophobic surface: 315.524  Hydrophilic surface: 89.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.