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ENAMINE-ZINC03381416

 MMsINC code: MMs01407207
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NC1CC1)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H18N2O5S/c20-16(19-14-6-7-14)11-24-17(21)10-18-25(22,23)15-8-5-12-3-1-2-4-13(12)9-15/h1-5,8-9,14,18H,6-7,10-11H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.23386  SlogP: 0.9399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.051945  Sterimol/B1: 2.37895  Sterimol/B2: 3.40631  Sterimol/B3: 4.42803
  Sterimol/B4: 7.89818  Sterimol/L: 19.015 
 
 Surface and Volume Properties
  Accessible surface: 637.413  Positive charged surface: 349.818  Negative charged surface: 276.524  Volume: 322.375
  Hydrophobic surface: 411.937  Hydrophilic surface: 225.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.