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PUBCHEM-ZINC06693325

 MMsINC code: MMs03841062
Type: Neutral
Formula: C19H21F2N3S
SMILES:   S(\C(=N/N=C/c1ccc(cc1)CC(C)C)\N)Cc1cc(F)c(F)cc1
InChI:   InChI=1/C19H21F2N3S/c1-13(2)9-14-3-5-15(6-4-14)11-23-24-19(22)25-12-16-7-8-17(20)18(21)10-16/h3-8,10-11,13H,9,12H2,1-2H3,(H2,22,24)/b23-11+

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Potential Energy
Epot(MMFF94)=68.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.46 g/mol  logS: -7.39629  SlogP: 5.01167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430174  Sterimol/B1: 2.47504  Sterimol/B2: 4.14092  Sterimol/B3: 5.20648
  Sterimol/B4: 7.59455  Sterimol/L: 17.457 
 
 Surface and Volume Properties
  Accessible surface: 651.253  Positive charged surface: 383.034  Negative charged surface: 268.219  Volume: 342.375
  Hydrophobic surface: 486.696  Hydrophilic surface: 164.557
 
 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.