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CHEMBRIDGE-ZINC01054015

 MMsINC code: MMs00653904
Type: Neutral
Formula: C12H15NOS
SMILES:   s1c(ccc1C)C(=O)N(CC=C)CC=C
InChI:   InChI=1/C12H15NOS/c1-4-8-13(9-5-2)12(14)11-7-6-10(3)15-11/h4-7H,1-2,8-9H2,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -2.53754  SlogP: 2.87072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09759  Sterimol/B1: 2.60472  Sterimol/B2: 3.93912  Sterimol/B3: 4.76244
  Sterimol/B4: 4.90544  Sterimol/L: 13.2258 
 
 Surface and Volume Properties
  Accessible surface: 448.025  Positive charged surface: 255.113  Negative charged surface: 192.912  Volume: 224.375
  Hydrophobic surface: 314.788  Hydrophilic surface: 133.237
 
 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.