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PUBCHEM-ZINC06177243

 MMsINC code: MMs03582948
Type: Neutral
Formula: C21H19FN6O2S
SMILES:   S(Cc1nc(O)c2c(n1)cccc2)c1nnc(n1C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C21H19FN6O2S/c1-12(23-19(29)13-7-3-5-9-15(13)22)18-26-27-21(28(18)2)31-11-17-24-16-10-6-4-8-14(16)20(30)25-17/h3-10,12H,11H2,1-2H3,(H,23,29)(H,24,25,30)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.487 g/mol  logS: -6.16714  SlogP: 4.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033355  Sterimol/B1: 2.29441  Sterimol/B2: 2.49717  Sterimol/B3: 5.01986
  Sterimol/B4: 7.77319  Sterimol/L: 22.5584 
 
 Surface and Volume Properties
  Accessible surface: 716.442  Positive charged surface: 406.45  Negative charged surface: 305.388  Volume: 388
  Hydrophobic surface: 493.554  Hydrophilic surface: 222.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.