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ENAMINE-ZINC03325505

 MMsINC code: MMs01372868
Type: Neutral
Formula: C15H19N3OS
SMILES:   s1c(cnc1NC(=O)c1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C15H19N3OS/c1-4-18(5-2)13-8-6-12(7-9-13)14(19)17-15-16-10-11(3)20-15/h6-10H,4-5H2,1-3H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=66.2196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.72146  SlogP: 3.55002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240744  Sterimol/B1: 2.17867  Sterimol/B2: 2.44875  Sterimol/B3: 3.95526
  Sterimol/B4: 6.40292  Sterimol/L: 17.1196 
 
 Surface and Volume Properties
  Accessible surface: 539.948  Positive charged surface: 343.675  Negative charged surface: 196.274  Volume: 286.25
  Hydrophobic surface: 421.33  Hydrophilic surface: 118.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.