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ENAMINE-ZINC04501056

 MMsINC code: MMs01543523
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CC(=O)NC1CCCCC1C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C18H24N4OS/c1-13-7-3-5-9-15(13)20-17(23)11-24-18-21-19-12-22(18)16-10-6-4-8-14(16)2/h4,6,8,10,12-13,15H,3,5,7,9,11H2,1-2H3,(H,20,23)/t13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=78.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -5.33034  SlogP: 3.36272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674851  Sterimol/B1: 2.17591  Sterimol/B2: 3.10218  Sterimol/B3: 5.72811
  Sterimol/B4: 6.22031  Sterimol/L: 17.0361 
 
 Surface and Volume Properties
  Accessible surface: 616.786  Positive charged surface: 402.65  Negative charged surface: 214.136  Volume: 339.875
  Hydrophobic surface: 498.812  Hydrophilic surface: 117.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.