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ENAMINE-ZINC02622034

 MMsINC code: MMs01256011
Type: Neutral
Formula: C20H20ClN3O6S
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)\C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H20ClN3O6S/c21-16-4-7-18(22-13-16)23-19(25)14-30-20(26)8-3-15-1-5-17(6-2-15)31(27,28)24-9-11-29-12-10-24/h1-8,13H,9-12,14H2,(H,22,23,25)/b8-3+

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Potential Energy
Epot(MMFF94)=92.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.914 g/mol  logS: -4.26131  SlogP: 1.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185723  Sterimol/B1: 2.51397  Sterimol/B2: 3.73885  Sterimol/B3: 3.78165
  Sterimol/B4: 7.87398  Sterimol/L: 23.5693 
 
 Surface and Volume Properties
  Accessible surface: 739.567  Positive charged surface: 430.786  Negative charged surface: 308.781  Volume: 398
  Hydrophobic surface: 565.74  Hydrophilic surface: 173.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.