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ENAMINE-ZINC03318329

 MMsINC code: MMs01368498
Type: Neutral
Formula: C20H19Cl2N3O6S
SMILES:   Clc1cc(Cl)cnc1NC(=O)COC(=O)\C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H19Cl2N3O6S/c21-15-11-17(22)20(23-12-15)24-18(26)13-31-19(27)6-3-14-1-4-16(5-2-14)32(28,29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13H2,(H,23,24,26)/b6-3+

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Potential Energy
Epot(MMFF94)=99.0399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.359 g/mol  logS: -4.9956  SlogP: 2.6044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188347  Sterimol/B1: 2.50476  Sterimol/B2: 3.78111  Sterimol/B3: 3.79129
  Sterimol/B4: 8.00571  Sterimol/L: 23.5095 
 
 Surface and Volume Properties
  Accessible surface: 757.592  Positive charged surface: 405.67  Negative charged surface: 351.922  Volume: 411.125
  Hydrophobic surface: 593.545  Hydrophilic surface: 164.047
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.