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CHEMDIV-ZINC05022487

 MMsINC code: MMs00979499
Type: Neutral
Formula: C19H13ClFN3OS
SMILES:   Clc1cc(NC(=O)c2sc3n(nc(c3c2)-c2ccccc2F)C)ccc1
InChI:   InChI=1/C19H13ClFN3OS/c1-24-19-14(17(23-24)13-7-2-3-8-15(13)21)10-16(26-19)18(25)22-12-6-4-5-11(20)9-12/h2-10H,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.85 g/mol  logS: -7.52722  SlogP: 5.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133023  Sterimol/B1: 1.969  Sterimol/B2: 3.08299  Sterimol/B3: 3.16607
  Sterimol/B4: 9.67402  Sterimol/L: 17.9107 
 
 Surface and Volume Properties
  Accessible surface: 619.28  Positive charged surface: 289.303  Negative charged surface: 324.786  Volume: 333.25
  Hydrophobic surface: 561.301  Hydrophilic surface: 57.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.