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CHEMDIV-ZINC01447624

 MMsINC code: MMs00865911
Type: Neutral
Formula: C26H22ClN5O2S
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCCc2ccc(S(=O)(=O)N)cc2)-c2ccccc2)ccc1
InChI:   InChI=1/C26H22ClN5O2S/c27-20-7-4-8-21(15-20)32-16-23(19-5-2-1-3-6-19)24-25(30-17-31-26(24)32)29-14-13-18-9-11-22(12-10-18)35(28,33)34/h1-12,15-17H,13-14H2,(H2,28,33,34)(H,29,30,31)

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Potential Energy
Epot(MMFF94)=88.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.014 g/mol  logS: -8.85694  SlogP: 5.04287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397054  Sterimol/B1: 2.41313  Sterimol/B2: 3.76413  Sterimol/B3: 3.77875
  Sterimol/B4: 10.4748  Sterimol/L: 22.2696 
 
 Surface and Volume Properties
  Accessible surface: 783.996  Positive charged surface: 412.483  Negative charged surface: 366.891  Volume: 450
  Hydrophobic surface: 582.455  Hydrophilic surface: 201.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00865912
CHEMDIV-ZINC01447624