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NIH-ZINC01350599

 MMsINC code: MMs02523435
Type: Neutral
Formula: C17H14FN3OS
SMILES:   s1c2c3c(n(c2cc1C)C)C(=O)N(N=C3)Cc1ccccc1F
InChI:   InChI=1/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -4.12231  SlogP: 4.30282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879389  Sterimol/B1: 3.19303  Sterimol/B2: 3.94117  Sterimol/B3: 4.73754
  Sterimol/B4: 5.17712  Sterimol/L: 15.9884 
 
 Surface and Volume Properties
  Accessible surface: 542.84  Positive charged surface: 327.549  Negative charged surface: 215.292  Volume: 294.75
  Hydrophobic surface: 474.785  Hydrophilic surface: 68.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.