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CHEMDIV-ZINC03056434

 MMsINC code: MMs00908904
Type: Neutral
Formula: C26H28ClN3O3S
SMILES:   Clc1ccc(cc1)CNC(=O)c1cc(NS(=O)(=O)c2ccc(cc2)C)c(N2CCCCC2)cc1
InChI:   InChI=1/C26H28ClN3O3S/c1-19-5-12-23(13-6-19)34(32,33)29-24-17-21(9-14-25(24)30-15-3-2-4-16-30)26(31)28-18-20-7-10-22(27)11-8-20/h5-14,17,29H,2-4,15-16,18H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.047 g/mol  logS: -6.85052  SlogP: 5.63592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145105  Sterimol/B1: 2.30705  Sterimol/B2: 2.52017  Sterimol/B3: 7.4373
  Sterimol/B4: 11.6254  Sterimol/L: 17.944 
 
 Surface and Volume Properties
  Accessible surface: 779.636  Positive charged surface: 438.785  Negative charged surface: 340.851  Volume: 457.25
  Hydrophobic surface: 653.777  Hydrophilic surface: 125.859
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.