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PUBCHEM-ZINC00660599

 MMsINC code: MMs02722424
Type: Neutral
Formula: C26H28ClN3O5S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCC
CC2)cc1
InChI:   InChI=1/C26H28ClN3O5S2/c1-36(32,33)30(19-21-7-3-4-8-25(21)27)23-13-9-20(10-14-23)26(31)28-22-11-15-24(16-12-22)37(34,35)29-17-5-2-6-18-29/h3-4,7-16H,2,5-6,17-19H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.111 g/mol  logS: -6.43833  SlogP: 4.9995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464916  Sterimol/B1: 2.05095  Sterimol/B2: 3.83357  Sterimol/B3: 5.81239
  Sterimol/B4: 7.22425  Sterimol/L: 22.1776 
 
 Surface and Volume Properties
  Accessible surface: 790.524  Positive charged surface: 437.449  Negative charged surface: 353.076  Volume: 487.75
  Hydrophobic surface: 633.307  Hydrophilic surface: 157.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.