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PUBCHEM-ZINC05714237

 MMsINC code: MMs03356190
Type: Neutral
Formula: C18H20ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NCC(=O)N\N=C\c2ccccc2OCCC)cc1
InChI:   InChI=1/C18H20ClN3O4S/c1-2-11-26-17-6-4-3-5-14(17)12-20-22-18(23)13-21-27(24,25)16-9-7-15(19)8-10-16/h3-10,12,21H,2,11,13H2,1H3,(H,22,23)/b20-12+

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Potential Energy
Epot(MMFF94)=81.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.894 g/mol  logS: -4.71622  SlogP: 2.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420018  Sterimol/B1: 2.29164  Sterimol/B2: 4.20731  Sterimol/B3: 4.74541
  Sterimol/B4: 9.72382  Sterimol/L: 19.1775 
 
 Surface and Volume Properties
  Accessible surface: 680.353  Positive charged surface: 377.203  Negative charged surface: 303.15  Volume: 360.375
  Hydrophobic surface: 504.485  Hydrophilic surface: 175.868
 
 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.