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PUBCHEM-ZINC04561631

 MMsINC code: MMs03134366
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1ccc(OCCn2c3c(nc2NC(=O)c2sccc2)cccc3)cc1
InChI:   InChI=1/C20H16ClN3O2S/c21-14-7-9-15(10-8-14)26-12-11-24-17-5-2-1-4-16(17)22-20(24)23-19(25)18-6-3-13-27-18/h1-10,13H,11-12H2,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=63.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -6.656  SlogP: 5.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950222  Sterimol/B1: 2.47116  Sterimol/B2: 3.70029  Sterimol/B3: 4.1779
  Sterimol/B4: 12.5944  Sterimol/L: 16.113 
 
 Surface and Volume Properties
  Accessible surface: 663.584  Positive charged surface: 307.927  Negative charged surface: 355.657  Volume: 356.625
  Hydrophobic surface: 592.941  Hydrophilic surface: 70.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.