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ENAMINE-ZINC04248104

 MMsINC code: MMs01537091
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N(CC=C)C)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C12H16N2O4S/c1-4-9-14(2)19(16,17)11-7-5-10(6-8-11)13-12(15)18-3/h4-8H,1,9H2,2-3H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.07358  SlogP: 1.6714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433303  Sterimol/B1: 2.58978  Sterimol/B2: 2.7466  Sterimol/B3: 4.41846
  Sterimol/B4: 6.36096  Sterimol/L: 16.3747 
 
 Surface and Volume Properties
  Accessible surface: 506.383  Positive charged surface: 335.704  Negative charged surface: 170.679  Volume: 256.75
  Hydrophobic surface: 341.498  Hydrophilic surface: 164.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.