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PUBCHEM-ZINC04874916

 MMsINC code: MMs03180594
Type: Neutral
Formula: C19H21FN6OS
SMILES:   s1cccc1Cn1nnnc1C(N1CCC(CC1)C(=O)N)c1ccc(F)cc1
InChI:   InChI=1/C19H21FN6OS/c20-15-5-3-13(4-6-15)17(25-9-7-14(8-10-25)18(21)27)19-22-23-24-26(19)12-16-2-1-11-28-16/h1-6,11,14,17H,7-10,12H2,(H2,21,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -3.15761  SlogP: 2.5706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100656  Sterimol/B1: 3.58296  Sterimol/B2: 3.5845  Sterimol/B3: 4.53333
  Sterimol/B4: 8.15184  Sterimol/L: 16.7969 
 
 Surface and Volume Properties
  Accessible surface: 604.408  Positive charged surface: 333.482  Negative charged surface: 238.381  Volume: 358.25
  Hydrophobic surface: 471.712  Hydrophilic surface: 132.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03180595
PUBCHEM-ZINC04874916