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CHEMDIV-ZINC02911536

 MMsINC code: MMs00889538
Type: Neutral
Formula: C19H18F2N4O2S
SMILES:   s1c2nc(nc(N3CCOCC3)c2c(C)c1C(=O)Nc1ccc(F)cc1F)C
InChI:   InChI=1/C19H18F2N4O2S/c1-10-15-17(25-5-7-27-8-6-25)22-11(2)23-19(15)28-16(10)18(26)24-14-4-3-12(20)9-13(14)21/h3-4,9H,5-8H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=139.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.441 g/mol  logS: -5.94845  SlogP: 3.67524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450693  Sterimol/B1: 3.43087  Sterimol/B2: 3.52181  Sterimol/B3: 3.64971
  Sterimol/B4: 7.47598  Sterimol/L: 16.6797 
 
 Surface and Volume Properties
  Accessible surface: 619.757  Positive charged surface: 374.52  Negative charged surface: 241.283  Volume: 346.625
  Hydrophobic surface: 532.246  Hydrophilic surface: 87.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.