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ENAMINE-ZINC03381294

 MMsINC code: MMs01407107
Type: Neutral
Formula: C22H21ClN2O5S
SMILES:   Clc1ccc(cc1)CCNC(=O)COC(=O)CNS(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H21ClN2O5S/c23-19-8-5-16(6-9-19)11-12-24-21(26)15-30-22(27)14-25-31(28,29)20-10-7-17-3-1-2-4-18(17)13-20/h1-10,13,25H,11-12,14-15H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=65.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.938 g/mol  logS: -6.24514  SlogP: 2.67357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365926  Sterimol/B1: 2.45855  Sterimol/B2: 3.31727  Sterimol/B3: 4.39254
  Sterimol/B4: 8.34488  Sterimol/L: 23.3164 
 
 Surface and Volume Properties
  Accessible surface: 764.858  Positive charged surface: 384.19  Negative charged surface: 369.596  Volume: 403.5
  Hydrophobic surface: 582.636  Hydrophilic surface: 182.222
 
 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.