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ASINEX-ZINC04216687

 MMsINC code: MMs00318439
Type: Neutral
Formula: C10H21N3OS
SMILES:   S=C(NCCOC)N1CCN(CC1)CC
InChI:   InChI=1/C10H21N3OS/c1-3-12-5-7-13(8-6-12)10(15)11-4-9-14-2/h3-9H2,1-2H3,(H,11,15)

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Potential Energy
Epot(MMFF94)=53.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.364 g/mol  logS: -1.4685  SlogP: 0.1448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531914  Sterimol/B1: 2.45316  Sterimol/B2: 3.11449  Sterimol/B3: 3.30977
  Sterimol/B4: 7.28788  Sterimol/L: 14.3571 
 
 Surface and Volume Properties
  Accessible surface: 479.861  Positive charged surface: 395.35  Negative charged surface: 84.5107  Volume: 236.25
  Hydrophobic surface: 384.59  Hydrophilic surface: 95.271
 
 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


MMs00318440
ASINEX-ZINC04216687