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PUBCHEM-ZINC05926843

 MMsINC code: MMs03447153
Type: Neutral
Formula: C18H24FN5O3S
SMILES:   S(=O)(=O)(NC(Cc1[nH]cnc1)C(=O)N1CCN(CC1)CC)c1ccc(F)cc1
InChI:   InChI=1/C18H24FN5O3S/c1-2-23-7-9-24(10-8-23)18(25)17(11-15-12-20-13-21-15)22-28(26,27)16-5-3-14(19)4-6-16/h3-6,12-13,17,22H,2,7-11H2,1H3,(H,20,21)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=76.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.54487  SlogP: 0.60247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13494  Sterimol/B1: 2.85713  Sterimol/B2: 3.43616  Sterimol/B3: 5.31007
  Sterimol/B4: 9.49132  Sterimol/L: 15.2617 
 
 Surface and Volume Properties
  Accessible surface: 620.344  Positive charged surface: 404.475  Negative charged surface: 215.868  Volume: 364.375
  Hydrophobic surface: 466.794  Hydrophilic surface: 153.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03447155
PUBCHEM-ZINC05926843


MMs03447154
PUBCHEM-ZINC05926843