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IFLAB-ZINC04341698

 MMsINC code: MMs02045208
Type: Neutral
Formula: C18H18ClN5OS
SMILES:   Clc1cc(-n2ncc3c2ncnc3SCC(=O)NC2CCCC2)ccc1
InChI:   InChI=1/C18H18ClN5OS/c19-12-4-3-7-14(8-12)24-17-15(9-22-24)18(21-11-20-17)26-10-16(25)23-13-5-1-2-6-13/h3-4,7-9,11,13H,1-2,5-6,10H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=77.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.895 g/mol  logS: -6.24827  SlogP: 3.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202313  Sterimol/B1: 2.99093  Sterimol/B2: 3.74999  Sterimol/B3: 3.83208
  Sterimol/B4: 5.66703  Sterimol/L: 21.0564 
 
 Surface and Volume Properties
  Accessible surface: 653.533  Positive charged surface: 398.935  Negative charged surface: 249.503  Volume: 346.625
  Hydrophobic surface: 517.292  Hydrophilic surface: 136.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.