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ASINEX-ZINC04498191

 MMsINC code: MMs00343432
Type: Neutral
Formula: C15H24N2OS
SMILES:   s1cccc1C(=O)NCCNC1CCCCCCC1
InChI:   InChI=1/C15H24N2OS/c18-15(14-9-6-12-19-14)17-11-10-16-13-7-4-2-1-3-5-8-13/h6,9,12-13,16H,1-5,7-8,10-11H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=82.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.436 g/mol  logS: -3.6062  SlogP: 3.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644585  Sterimol/B1: 3.50154  Sterimol/B2: 3.59393  Sterimol/B3: 4.2099
  Sterimol/B4: 4.6147  Sterimol/L: 16.9385 
 
 Surface and Volume Properties
  Accessible surface: 544.205  Positive charged surface: 351.057  Negative charged surface: 193.147  Volume: 284.25
  Hydrophobic surface: 483.415  Hydrophilic surface: 60.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00343433
ASINEX-ZINC04498191