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ENAMINE-ZINC03247856

 MMsINC code: MMs01328896
Type: Neutral
Formula: C13H15NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C13H15NO4S/c15-10(11-2-1-7-19-11)5-6-13(17)18-8-12(16)14-9-3-4-9/h1-2,7,9H,3-6,8H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -2.39342  SlogP: 1.5328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137024  Sterimol/B1: 2.72277  Sterimol/B2: 2.93208  Sterimol/B3: 3.67276
  Sterimol/B4: 3.77782  Sterimol/L: 19.2747 
 
 Surface and Volume Properties
  Accessible surface: 540.663  Positive charged surface: 309.87  Negative charged surface: 230.793  Volume: 259.125
  Hydrophobic surface: 373.988  Hydrophilic surface: 166.675
 
 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.