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ENAMINE-ZINC03262482

 MMsINC code: MMs01337567
Type: Neutral
Formula: C23H26ClN3O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26ClN3O3S/c24-20-10-9-17(15-22(20)31(29,30)27-13-5-1-2-6-14-27)23(28)25-12-11-18-16-26-21-8-4-3-7-19(18)21/h3-4,7-10,15-16,26H,1-2,5-6,11-14H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.998 g/mol  logS: -5.25405  SlogP: 4.35847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441424  Sterimol/B1: 2.40306  Sterimol/B2: 4.74547  Sterimol/B3: 5.11851
  Sterimol/B4: 6.39777  Sterimol/L: 21.5862 
 
 Surface and Volume Properties
  Accessible surface: 715.778  Positive charged surface: 420.136  Negative charged surface: 290.647  Volume: 417.25
  Hydrophobic surface: 581.01  Hydrophilic surface: 134.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.