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CHEMBRIDGE-ZINC00622896

 MMsINC code: MMs00636462
Type: Neutral
Formula: C21H17ClN2O4S
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3occc3)\C2=O)=NC(C)=C1C(OCC)=O
InChI:   InChI=1/C21H17ClN2O4S/c1-3-27-20(26)17-12(2)23-21-24(18(17)14-8-4-5-9-15(14)22)19(25)16(29-21)11-13-7-6-10-28-13/h4-11,18H,3H2,1-2H3/b16-11-/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.896 g/mol  logS: -6.80574  SlogP: 4.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653844  Sterimol/B1: 3.07529  Sterimol/B2: 5.48917  Sterimol/B3: 5.70477
  Sterimol/B4: 6.04912  Sterimol/L: 18.7642 
 
 Surface and Volume Properties
  Accessible surface: 643.432  Positive charged surface: 327.961  Negative charged surface: 315.47  Volume: 373.25
  Hydrophobic surface: 517.049  Hydrophilic surface: 126.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.