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CHEMDIV-ZINC02326412

 MMsINC code: MMs00873867
Type: Neutral
Formula: C19H12ClFN4OS
SMILES:   Clc1cc(F)c(NC(=O)c2sc3nc(ccc3c2N)-c2ccncc2)cc1
InChI:   InChI=1/C19H12ClFN4OS/c20-11-1-3-15(13(21)9-11)24-18(26)17-16(22)12-2-4-14(25-19(12)27-17)10-5-7-23-8-6-10/h1-9H,22H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.849 g/mol  logS: -6.40177  SlogP: 4.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00513151  Sterimol/B1: 2.097  Sterimol/B2: 3.12246  Sterimol/B3: 4.27428
  Sterimol/B4: 5.41675  Sterimol/L: 20.9352 
 
 Surface and Volume Properties
  Accessible surface: 608.756  Positive charged surface: 298.377  Negative charged surface: 299.036  Volume: 333.25
  Hydrophobic surface: 494.287  Hydrophilic surface: 114.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.