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IFLAB-ZINC04341702

 MMsINC code: MMs02045212
Type: Neutral
Formula: C20H16ClN5OS
SMILES:   Clc1cc(-n2ncc3c2ncnc3SCC(=O)NCc2ccccc2)ccc1
InChI:   InChI=1/C20H16ClN5OS/c21-15-7-4-8-16(9-15)26-19-17(11-25-26)20(24-13-23-19)28-12-18(27)22-10-14-5-2-1-3-6-14/h1-9,11,13H,10,12H2,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.901 g/mol  logS: -7.06025  SlogP: 4.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217291  Sterimol/B1: 3.54599  Sterimol/B2: 3.93093  Sterimol/B3: 3.95787
  Sterimol/B4: 5.98047  Sterimol/L: 21.9038 
 
 Surface and Volume Properties
  Accessible surface: 685.597  Positive charged surface: 380.698  Negative charged surface: 298.359  Volume: 366.25
  Hydrophobic surface: 539.705  Hydrophilic surface: 145.892
 
 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.