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MAYBRIDGE-ZINC01040632

 MMsINC code: MMs02153854
Type: Neutral
Formula: C17H13F3N6OS
SMILES:   S(C(F)(F)F)c1ccc(NC(=O)NNc2nc(ccn2)-c2cccnc2)cc1
InChI:   InChI=1/C17H13F3N6OS/c18-17(19,20)28-13-5-3-12(4-6-13)23-16(27)26-25-15-22-9-7-14(24-15)11-2-1-8-21-10-11/h1-10H,(H,22,24,25)(H2,23,26,27)

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Potential Energy
Epot(MMFF94)=83.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.392 g/mol  logS: -5.75133  SlogP: 4.719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104271  Sterimol/B1: 2.50288  Sterimol/B2: 2.69981  Sterimol/B3: 3.39707
  Sterimol/B4: 8.32225  Sterimol/L: 20.1168 
 
 Surface and Volume Properties
  Accessible surface: 626.389  Positive charged surface: 322.944  Negative charged surface: 298.037  Volume: 329.25
  Hydrophobic surface: 350.455  Hydrophilic surface: 275.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.