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CHEMBRIDGE-ZINC00314121

 MMsINC code: MMs00607104
Type: Neutral
Formula: C16H22N2OS
SMILES:   s1c2CCCCCCCCCCc2c2c1ncnc2O
InChI:   InChI=1/C16H22N2OS/c19-15-14-12-9-7-5-3-1-2-4-6-8-10-13(12)20-16(14)18-11-17-15/h11H,1-10H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=149.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.431 g/mol  logS: -6.68211  SlogP: 4.61624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934278  Sterimol/B1: 3.12324  Sterimol/B2: 3.18231  Sterimol/B3: 4.21594
  Sterimol/B4: 5.21867  Sterimol/L: 14.1942 
 
 Surface and Volume Properties
  Accessible surface: 485.812  Positive charged surface: 338.743  Negative charged surface: 141.784  Volume: 282.375
  Hydrophobic surface: 357.613  Hydrophilic surface: 128.199
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.