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ENAMINE-ZINC03207021

 MMsINC code: MMs01306333
Type: Neutral
Formula: C12H13NO2S
SMILES:   s1c2c(nc1C)cc(cc2)CC(OCC)=O
InChI:   InChI=1/C12H13NO2S/c1-3-15-12(14)7-9-4-5-11-10(6-9)13-8(2)16-11/h4-6H,3,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -2.83269  SlogP: 2.71029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489195  Sterimol/B1: 2.73923  Sterimol/B2: 2.86963  Sterimol/B3: 3.73197
  Sterimol/B4: 5.39198  Sterimol/L: 15.8453 
 
 Surface and Volume Properties
  Accessible surface: 468.617  Positive charged surface: 294.168  Negative charged surface: 174.449  Volume: 222.625
  Hydrophobic surface: 387.518  Hydrophilic surface: 81.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.