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MAYBRIDGE-ZINC02151942

 MMsINC code: MMs02158814
Type: Neutral
Formula: C13H16N2OS
SMILES:   s1cc(nc1NCCCOC)-c1ccccc1
InChI:   InChI=1/C13H16N2OS/c1-16-9-5-8-14-13-15-12(10-17-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=33.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -3.3923  SlogP: 3.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00871811  Sterimol/B1: 2.37511  Sterimol/B2: 2.37634  Sterimol/B3: 4.02116
  Sterimol/B4: 4.46575  Sterimol/L: 18.3298 
 
 Surface and Volume Properties
  Accessible surface: 510.748  Positive charged surface: 340.853  Negative charged surface: 169.895  Volume: 247.375
  Hydrophobic surface: 458.646  Hydrophilic surface: 52.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.