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IFLAB-ZINC04302197

 MMsINC code: MMs02037030
Type: Neutral
Formula: C17H16FN3S
SMILES:   S=C(NC)N1N=C(CC1c1ccccc1F)c1ccccc1
InChI:   InChI=1/C17H16FN3S/c1-19-17(22)21-16(13-9-5-6-10-14(13)18)11-15(20-21)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3,(H,19,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.4 g/mol  logS: -5.11456  SlogP: 3.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110444  Sterimol/B1: 2.405  Sterimol/B2: 3.53646  Sterimol/B3: 4.35137
  Sterimol/B4: 9.48485  Sterimol/L: 14.0154 
 
 Surface and Volume Properties
  Accessible surface: 545.4  Positive charged surface: 322.041  Negative charged surface: 223.359  Volume: 296.75
  Hydrophobic surface: 469.883  Hydrophilic surface: 75.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.