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PUBCHEM-ZINC05669438

 MMsINC code: MMs03341224
Type: Neutral
Formula: C19H19FN4S
SMILES:   S=C1NN=C(N1\N=C\c1cc(F)ccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H19FN4S/c1-19(2,3)15-9-7-14(8-10-15)17-22-23-18(25)24(17)21-12-13-5-4-6-16(20)11-13/h4-12H,1-3H3,(H,23,25)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.453 g/mol  logS: -7.38417  SlogP: 4.009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320468  Sterimol/B1: 2.37236  Sterimol/B2: 4.87495  Sterimol/B3: 4.95041
  Sterimol/B4: 7.44537  Sterimol/L: 15.6942 
 
 Surface and Volume Properties
  Accessible surface: 598.571  Positive charged surface: 305.782  Negative charged surface: 292.789  Volume: 334.375
  Hydrophobic surface: 392.445  Hydrophilic surface: 206.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.