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ENAMINE-ZINC03336168

 MMsINC code: MMs01379926
Type: Neutral
Formula: C15H19N3OS
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)CN1CCCCC1
InChI:   InChI=1/C15H19N3OS/c19-14-13-10-5-4-6-11(10)20-15(13)17-12(16-14)9-18-7-2-1-3-8-18/h1-9H2,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=62.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.38209  SlogP: 2.49604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399221  Sterimol/B1: 2.65998  Sterimol/B2: 3.0025  Sterimol/B3: 3.53309
  Sterimol/B4: 6.03012  Sterimol/L: 15.6858 
 
 Surface and Volume Properties
  Accessible surface: 511.816  Positive charged surface: 382.245  Negative charged surface: 129.572  Volume: 273.5
  Hydrophobic surface: 433.703  Hydrophilic surface: 78.113
 
 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


MMs01379927
ENAMINE-ZINC03336168