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CHEMDIV-ZINC05022496

 MMsINC code: MMs00979502
Type: Neutral
Formula: C19H12ClF2N3OS
SMILES:   Clc1cc(NC(=O)c2sc3n(nc(c3c2)-c2ccccc2F)C)ccc1F
InChI:   InChI=1/C19H12ClF2N3OS/c1-25-19-12(17(24-25)11-4-2-3-5-14(11)21)9-16(27-19)18(26)23-10-6-7-15(22)13(20)8-10/h2-9H,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.84 g/mol  logS: -7.8222  SlogP: 5.8449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132239  Sterimol/B1: 1.969  Sterimol/B2: 3.08391  Sterimol/B3: 3.16361
  Sterimol/B4: 9.67648  Sterimol/L: 18.1675 
 
 Surface and Volume Properties
  Accessible surface: 624.978  Positive charged surface: 281.992  Negative charged surface: 337.795  Volume: 335.25
  Hydrophobic surface: 566.795  Hydrophilic surface: 58.183
 
 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.