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ENAMINE-ZINC02659276

 MMsINC code: MMs01281077
Type: Neutral
Formula: C12H13NO3S
SMILES:   s1c2c(nc1COC(=O)COCC)cccc2
InChI:   InChI=1/C12H13NO3S/c1-2-15-8-12(14)16-7-11-13-9-5-3-4-6-10(9)17-11/h3-6H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -2.75339  SlogP: 2.6424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424843  Sterimol/B1: 3.12918  Sterimol/B2: 3.52566  Sterimol/B3: 3.65369
  Sterimol/B4: 4.18916  Sterimol/L: 17.5649 
 
 Surface and Volume Properties
  Accessible surface: 502.234  Positive charged surface: 311.05  Negative charged surface: 191.184  Volume: 229.25
  Hydrophobic surface: 398.718  Hydrophilic surface: 103.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.