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PUBCHEM-ZINC00988010

 MMsINC code: MMs02750465
Type: Neutral
Formula: C22H14ClN3O2S2
SMILES:   Clc1ccc(cc1)-c1nn2c(N=CC(S(=O)(=O)c3ccccc3)=C2c2sccc2)c1
InChI:   InChI=1/C22H14ClN3O2S2/c23-16-10-8-15(9-11-16)18-13-21-24-14-20(30(27,28)17-5-2-1-3-6-17)22(26(21)25-18)19-7-4-12-29-19/h1-14H

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Potential Energy
Epot(MMFF94)=127.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.958 g/mol  logS: -7.60786  SlogP: 5.48899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787523  Sterimol/B1: 2.78499  Sterimol/B2: 2.9422  Sterimol/B3: 6.14269
  Sterimol/B4: 8.0256  Sterimol/L: 18.7537 
 
 Surface and Volume Properties
  Accessible surface: 659.077  Positive charged surface: 275.725  Negative charged surface: 383.353  Volume: 384.875
  Hydrophobic surface: 569.035  Hydrophilic surface: 90.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.