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CHEMDIV-ZINC06771951

 MMsINC code: MMs01019544
Type: Neutral
Formula: C19H13F2N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(F)cc1)-c1ccccc1F)C
InChI:   InChI=1/C19H13F2N3OS/c1-24-19-14(17(23-24)13-4-2-3-5-15(13)21)10-16(26-19)18(25)22-12-8-6-11(20)7-9-12/h2-10H,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.395 g/mol  logS: -7.08791  SlogP: 5.1915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110587  Sterimol/B1: 1.969  Sterimol/B2: 2.60364  Sterimol/B3: 2.88
  Sterimol/B4: 9.66971  Sterimol/L: 18.1708 
 
 Surface and Volume Properties
  Accessible surface: 594.694  Positive charged surface: 298.514  Negative charged surface: 290.344  Volume: 321.25
  Hydrophobic surface: 537.937  Hydrophilic surface: 56.757
 
 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.