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ENAMINE-ZINC03352716

 MMsINC code: MMs01390607
Type: Neutral
Formula: C23H20ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C23H20ClN3O3S/c24-17-10-12-19(13-11-17)31(29,30)27-22(23(28)26-18-6-2-1-3-7-18)14-16-15-25-21-9-5-4-8-20(16)21/h1-13,15,22,25,27H,14H2,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.95 g/mol  logS: -6.07285  SlogP: 4.34957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125107  Sterimol/B1: 2.31678  Sterimol/B2: 3.17092  Sterimol/B3: 4.3967
  Sterimol/B4: 10.2316  Sterimol/L: 16.3476 
 
 Surface and Volume Properties
  Accessible surface: 663.193  Positive charged surface: 315.948  Negative charged surface: 344.657  Volume: 401.125
  Hydrophobic surface: 534.265  Hydrophilic surface: 128.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.