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PUBCHEM-ZINC06177246

 MMsINC code: MMs03582950
Type: Neutral
Formula: C23H21FN6O2S
SMILES:   S(Cc1nc(O)c2c(n1)cccc2)c1nnc(n1CC=C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C23H21FN6O2S/c1-3-12-30-20(14(2)25-21(31)15-8-4-6-10-17(15)24)28-29-23(30)33-13-19-26-18-11-7-5-9-16(18)22(32)27-19/h3-11,14H,1,12-13H2,2H3,(H,25,31)(H,26,27,32)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=67.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.525 g/mol  logS: -6.66337  SlogP: 4.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388994  Sterimol/B1: 2.41831  Sterimol/B2: 4.36664  Sterimol/B3: 5.29451
  Sterimol/B4: 7.66308  Sterimol/L: 22.5613 
 
 Surface and Volume Properties
  Accessible surface: 757.468  Positive charged surface: 408.505  Negative charged surface: 343.845  Volume: 420.875
  Hydrophobic surface: 492.809  Hydrophilic surface: 264.659
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.