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ENAMINE-ZINC00381885

 MMsINC code: MMs01229337
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1ccc(cc1)CNC(OCC)=O
InChI:   InChI=1/C17H20N2O4S/c1-3-23-17(20)18-12-14-8-10-15(11-9-14)24(21,22)19-16-7-5-4-6-13(16)2/h4-11,19H,3,12H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -3.75735  SlogP: 3.30832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811992  Sterimol/B1: 4.03457  Sterimol/B2: 4.62683  Sterimol/B3: 5.02224
  Sterimol/B4: 5.16014  Sterimol/L: 17.8967 
 
 Surface and Volume Properties
  Accessible surface: 605.257  Positive charged surface: 366.317  Negative charged surface: 238.94  Volume: 320.125
  Hydrophobic surface: 438.651  Hydrophilic surface: 166.606
 
 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.