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IFLAB-ZINC02715855

 MMsINC code: MMs02000639
Type: Neutral
Formula: C21H19ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc4OCCOc4c3)c2N2CCCC2)cc1
InChI:   InChI=1/C21H19ClN2O4S/c22-14-3-5-15(6-4-14)29(25,26)20-13-23-17-12-19-18(27-9-10-28-19)11-16(17)21(20)24-7-1-2-8-24/h3-6,11-13H,1-2,7-10H2

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Potential Energy
Epot(MMFF94)=188.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.912 g/mol  logS: -5.40165  SlogP: 4.0924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147972  Sterimol/B1: 4.29156  Sterimol/B2: 4.3881  Sterimol/B3: 5.38248
  Sterimol/B4: 5.95178  Sterimol/L: 16.1204 
 
 Surface and Volume Properties
  Accessible surface: 610.726  Positive charged surface: 362.927  Negative charged surface: 244.539  Volume: 365.75
  Hydrophobic surface: 507.745  Hydrophilic surface: 102.981
 
 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.