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PUBCHEM-ZINC01071865

 MMsINC code: MMs02764045
Type: Neutral
Formula: C23H20ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)NCCc2c3c([nH]c2)cccc3)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C23H20ClN3O3S/c24-21-11-10-18(14-20(21)23(28)27-17-6-2-1-3-7-17)31(29,30)26-13-12-16-15-25-22-9-5-4-8-19(16)22/h1-11,14-15,25-26H,12-13H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.95 g/mol  logS: -6.04641  SlogP: 4.59457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812484  Sterimol/B1: 2.84078  Sterimol/B2: 3.72526  Sterimol/B3: 6.21907
  Sterimol/B4: 6.98165  Sterimol/L: 21.1781 
 
 Surface and Volume Properties
  Accessible surface: 719.799  Positive charged surface: 361.391  Negative charged surface: 354.155  Volume: 403.75
  Hydrophobic surface: 560.333  Hydrophilic surface: 159.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.