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ENAMINE-ZINC04501057

 MMsINC code: MMs01543524
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)=81.2776 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: 0.0993261  Sterimol/B1: 2.51039  Sterimol/B2: 4.55183  Sterimol/B3: 4.63785
  Sterimol/B4: 6.12591  Sterimol/L: 16.5305 
 
 Surface and Volume Properties
  Accessible surface: 613.414  Positive charged surface: 393.297  Negative charged surface: 220.117  Volume: 338.875
  Hydrophobic surface: 503.645  Hydrophilic surface: 109.769
 
 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.