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PEAKDALE-ZINC01501805

 MMsINC code: MMs02612414
Type: Neutral
Formula: C23H20ClN3O4S
SMILES:   Clc1ccc(cc1)CNC(=O)c1[nH]c2c(c1)cccc2NS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H20ClN3O4S/c1-31-18-9-11-19(12-10-18)32(29,30)27-20-4-2-3-16-13-21(26-22(16)20)23(28)25-14-15-5-7-17(24)8-6-15/h2-13,26-27H,14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.949 g/mol  logS: -6.18824  SlogP: 4.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15488  Sterimol/B1: 2.30065  Sterimol/B2: 2.91319  Sterimol/B3: 8.06137
  Sterimol/B4: 8.49783  Sterimol/L: 17.5026 
 
 Surface and Volume Properties
  Accessible surface: 739.844  Positive charged surface: 381.173  Negative charged surface: 353.416  Volume: 412.625
  Hydrophobic surface: 582.901  Hydrophilic surface: 156.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.