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ENAMINE-ZINC06114763

 MMsINC code: MMs01658347
Type: Neutral
Formula: C21H18N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C21H18N2O4S/c24-19(22-13-15-6-2-1-3-7-15)14-27-21(26)16-8-4-9-17(12-16)23-20(25)18-10-5-11-28-18/h1-12H,13-14H2,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=79.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.48374  SlogP: 3.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194053  Sterimol/B1: 3.40591  Sterimol/B2: 3.58336  Sterimol/B3: 3.77174
  Sterimol/B4: 7.58133  Sterimol/L: 22.9682 
 
 Surface and Volume Properties
  Accessible surface: 693.948  Positive charged surface: 366.727  Negative charged surface: 327.221  Volume: 363.25
  Hydrophobic surface: 558.486  Hydrophilic surface: 135.462
 
 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.