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ENAMINE-ZINC03375326

 MMsINC code: MMs01403952
Type: Neutral
Formula: C15H19N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CCC(=O)N)cccc2
InChI:   InChI=1/C15H19N3OS/c16-14(19)7-10-18-8-5-11(6-9-18)15-17-12-3-1-2-4-13(12)20-15/h1-4,11H,5-10H2,(H2,16,19)

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Potential Energy
Epot(MMFF94)=28.2906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -2.42215  SlogP: 2.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488989  Sterimol/B1: 2.68819  Sterimol/B2: 3.63486  Sterimol/B3: 3.7922
  Sterimol/B4: 3.81562  Sterimol/L: 18.0993 
 
 Surface and Volume Properties
  Accessible surface: 536.84  Positive charged surface: 359.757  Negative charged surface: 177.083  Volume: 275.5
  Hydrophobic surface: 403.612  Hydrophilic surface: 133.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01403953
ENAMINE-ZINC03375326