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CHEMBRIDGE-ZINC02203907

 MMsINC code: MMs00704307
Type: Neutral
Formula: C17H17FN8O2S
SMILES:   S(Cc1nc(nc(n1)N)Nc1ccc(F)cc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C17H17FN8O2S/c1-2-28-14(27)11-7-21-17(25-13(11)19)29-8-12-23-15(20)26-16(24-12)22-10-5-3-9(18)4-6-10/h3-7H,2,8H2,1H3,(H2,19,21,25)(H3,20,22,23,24,26)

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Potential Energy
Epot(MMFF94)=-12.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.441 g/mol  logS: -6.15666  SlogP: 2.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468499  Sterimol/B1: 2.35883  Sterimol/B2: 3.62503  Sterimol/B3: 5.14786
  Sterimol/B4: 6.48487  Sterimol/L: 22.5886 
 
 Surface and Volume Properties
  Accessible surface: 694.437  Positive charged surface: 460.358  Negative charged surface: 234.079  Volume: 354.875
  Hydrophobic surface: 367.225  Hydrophilic surface: 327.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.