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ENAMINE-ZINC03176600

 MMsINC code: MMs01295982
Type: Neutral
Formula: C21H19ClN2O5S
SMILES:   Clc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2cc(OC)ccc2)cc1
InChI:   InChI=1/C21H19ClN2O5S/c1-28-16-5-4-6-17(13-16)29-14-21(25)23-15-9-11-18(12-10-15)30(26,27)24-20-8-3-2-7-19(20)22/h2-13,24H,14H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.911 g/mol  logS: -5.8782  SlogP: 4.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322057  Sterimol/B1: 4.13466  Sterimol/B2: 4.71635  Sterimol/B3: 4.88592
  Sterimol/B4: 5.657  Sterimol/L: 20.9277 
 
 Surface and Volume Properties
  Accessible surface: 698.984  Positive charged surface: 380.28  Negative charged surface: 318.704  Volume: 386.125
  Hydrophobic surface: 556.654  Hydrophilic surface: 142.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.