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ENAMINE-ZINC03499537

 MMsINC code: MMs01476013
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(CC(OCC(=O)NC(=O)NC(C)C)=O)c1ccccc1
InChI:   InChI=1/C14H18N2O4S/c1-10(2)15-14(19)16-12(17)8-20-13(18)9-21-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -3.86997  SlogP: 1.5561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013256  Sterimol/B1: 2.20188  Sterimol/B2: 3.07465  Sterimol/B3: 4.30554
  Sterimol/B4: 5.13579  Sterimol/L: 20.78 
 
 Surface and Volume Properties
  Accessible surface: 592.913  Positive charged surface: 361.659  Negative charged surface: 231.255  Volume: 286.75
  Hydrophobic surface: 373.324  Hydrophilic surface: 219.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.