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ASINEX-ZINC04546187

 MMsINC code: MMs00351326
Type: Neutral
Formula: C9H19N3OS
SMILES:   S=C(NCCOC)N1CCN(CC1)C
InChI:   InChI=1/C9H19N3OS/c1-11-4-6-12(7-5-11)9(14)10-3-8-13-2/h3-8H2,1-2H3,(H,10,14)

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Potential Energy
Epot(MMFF94)=52.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.337 g/mol  logS: -1.14129  SlogP: -0.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566699  Sterimol/B1: 2.67755  Sterimol/B2: 2.83723  Sterimol/B3: 3.79038
  Sterimol/B4: 6.6158  Sterimol/L: 14.0697 
 
 Surface and Volume Properties
  Accessible surface: 452.977  Positive charged surface: 388.57  Negative charged surface: 64.4062  Volume: 219
  Hydrophobic surface: 378.833  Hydrophilic surface: 74.144
 
 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


MMs00351327
ASINEX-ZINC04546187