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ENAMINE-ZINC03510953

 MMsINC code: MMs01482823
Type: Neutral
Formula: C12H14N2O2S
SMILES:   S(CC(=O)NC(=O)NCC=C)c1ccccc1
InChI:   InChI=1/C12H14N2O2S/c1-2-8-13-12(16)14-11(15)9-17-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -3.30361  SlogP: 1.7905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108549  Sterimol/B1: 2.26169  Sterimol/B2: 3.22031  Sterimol/B3: 3.4884
  Sterimol/B4: 4.40907  Sterimol/L: 17.9743 
 
 Surface and Volume Properties
  Accessible surface: 504.594  Positive charged surface: 287.929  Negative charged surface: 216.665  Volume: 238
  Hydrophobic surface: 304.203  Hydrophilic surface: 200.391
 
 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.