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CHEMBRIDGE-ZINC01060429

 MMsINC code: MMs00655886
Type: Neutral
Formula: C20H19F2N5O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C20H19F2N5O2S/c1-12(23-19(29)13-7-3-4-8-14(13)21)18-25-26-20(27(18)2)30-11-17(28)24-16-10-6-5-9-15(16)22/h3-10,12H,11H2,1-2H3,(H,23,29)(H,24,28)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.467 g/mol  logS: -6.15998  SlogP: 3.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03733  Sterimol/B1: 2.30495  Sterimol/B2: 2.78802  Sterimol/B3: 5.73461
  Sterimol/B4: 7.72284  Sterimol/L: 22.579 
 
 Surface and Volume Properties
  Accessible surface: 706.21  Positive charged surface: 392.659  Negative charged surface: 313.551  Volume: 378.125
  Hydrophobic surface: 540.641  Hydrophilic surface: 165.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.