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CHEMDIV-ZINC02972259

 MMsINC code: MMs00900047
Type: Neutral
Formula: C20H14ClN3OS
SMILES:   Clc1ccccc1C(=O)Nc1cccc(-c2sc3ncccc3n2)c1C
InChI:   InChI=1/C20H14ClN3OS/c1-12-13(19-24-17-10-5-11-22-20(17)26-19)7-4-9-16(12)23-18(25)14-6-2-3-8-15(14)21/h2-11H,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.871 g/mol  logS: -7.12676  SlogP: 5.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190849  Sterimol/B1: 2.96605  Sterimol/B2: 3.36158  Sterimol/B3: 4.01004
  Sterimol/B4: 6.7631  Sterimol/L: 18.7453 
 
 Surface and Volume Properties
  Accessible surface: 606.159  Positive charged surface: 304.774  Negative charged surface: 301.384  Volume: 338
  Hydrophobic surface: 542.807  Hydrophilic surface: 63.352
 
 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.