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ENAMINE-ZINC02656923

 MMsINC code: MMs01279602
Type: Neutral
Formula: C24H19ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(OCCN1C(=O)c2c(cccc2)C1=O)
=O
InChI:   InChI=1/C24H19ClN2O6S/c1-26(17-7-3-2-4-8-17)34(31,32)21-15-16(11-12-20(21)25)24(30)33-14-13-27-22(28)18-9-5-6-10-19(18)23(27)29/h2-12,15H,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.943 g/mol  logS: -6.58251  SlogP: 3.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156517  Sterimol/B1: 3.24806  Sterimol/B2: 4.4479  Sterimol/B3: 5.87449
  Sterimol/B4: 6.37314  Sterimol/L: 15.9356 
 
 Surface and Volume Properties
  Accessible surface: 720.242  Positive charged surface: 374.287  Negative charged surface: 345.955  Volume: 424.875
  Hydrophobic surface: 568.739  Hydrophilic surface: 151.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.