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ASINEX-ZINC00789412

 MMsINC code: MMs00164396
Type: Neutral
Formula: C24H24ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)Nc2ccc(cc2)Cc2ccncc2)cc1
InChI:   InChI=1/C24H24ClN3O3S/c25-21-3-7-23(8-4-21)32(30,31)28-15-11-20(12-16-28)24(29)27-22-5-1-18(2-6-22)17-19-9-13-26-14-10-19/h1-10,13-14,20H,11-12,15-17H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.993 g/mol  logS: -5.19626  SlogP: 4.36517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475442  Sterimol/B1: 3.13891  Sterimol/B2: 3.89765  Sterimol/B3: 4.94957
  Sterimol/B4: 5.53166  Sterimol/L: 22.9129 
 
 Surface and Volume Properties
  Accessible surface: 741.289  Positive charged surface: 436.362  Negative charged surface: 304.928  Volume: 422.75
  Hydrophobic surface: 638.441  Hydrophilic surface: 102.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.