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PUBCHEM-ZINC06089390

 MMsINC code: MMs03535278
Type: Neutral
Formula: C22H19ClN6O3S2
SMILES:   Clc1cc(-n2c(nnc2SCC(=O)Nc2scc(n2)CC(OCC)=O)-c2ccncc2)ccc1
InChI:   InChI=1/C22H19ClN6O3S2/c1-2-32-19(31)11-16-12-33-21(25-16)26-18(30)13-34-22-28-27-20(14-6-8-24-9-7-14)29(22)17-5-3-4-15(23)10-17/h3-10,12H,2,11,13H2,1H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=117.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.018 g/mol  logS: -7.87733  SlogP: 4.27557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0217074  Sterimol/B1: 4.13489  Sterimol/B2: 4.15095  Sterimol/B3: 4.56576
  Sterimol/B4: 7.48083  Sterimol/L: 23.3727 
 
 Surface and Volume Properties
  Accessible surface: 804.622  Positive charged surface: 463.742  Negative charged surface: 340.88  Volume: 440.75
  Hydrophobic surface: 593.898  Hydrophilic surface: 210.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.