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CHEMSTAR-ZINC04091513

 MMsINC code: MMs01101977
Type: Neutral
Formula: C19H15ClFN3OS
SMILES:   Clc1cccc(F)c1\C=N\NC(=O)CSc1cc(nc2c1cccc2)C
InChI:   InChI=1/C19H15ClFN3OS/c1-12-9-18(13-5-2-3-8-17(13)23-12)26-11-19(25)24-22-10-14-15(20)6-4-7-16(14)21/h2-10H,11H2,1H3,(H,24,25)/b22-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.866 g/mol  logS: -6.51719  SlogP: 4.57812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273259  Sterimol/B1: 1.969  Sterimol/B2: 2.37426  Sterimol/B3: 2.51187
  Sterimol/B4: 8.78764  Sterimol/L: 20.0997 
 
 Surface and Volume Properties
  Accessible surface: 632.609  Positive charged surface: 333.114  Negative charged surface: 293.903  Volume: 341.5
  Hydrophobic surface: 518.414  Hydrophilic surface: 114.195
 
 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.