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CHEMBRIDGE-ZINC02181820

 MMsINC code: MMs00703678
Type: Neutral
Formula: C17H15ClN4OS
SMILES:   Clc1ccc(-n2cnnc2)cc1C(=O)NCCSc1ccccc1
InChI:   InChI=1/C17H15ClN4OS/c18-16-7-6-13(22-11-20-21-12-22)10-15(16)17(23)19-8-9-24-14-4-2-1-3-5-14/h1-7,10-12H,8-9H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.853 g/mol  logS: -5.39741  SlogP: 3.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00412707  Sterimol/B1: 2.37182  Sterimol/B2: 2.38  Sterimol/B3: 4.13112
  Sterimol/B4: 7.71543  Sterimol/L: 17.4571 
 
 Surface and Volume Properties
  Accessible surface: 602.071  Positive charged surface: 301.225  Negative charged surface: 300.846  Volume: 322
  Hydrophobic surface: 482.588  Hydrophilic surface: 119.483
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.