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OTAVA-ZINC05375640

 MMsINC code: MMs02595398
Type: Neutral
Formula: C13H16N2OS
SMILES:   S\1CC(=O)N/C/1=N/c1ccc(cc1)CCCC
InChI:   InChI=1/C13H16N2OS/c1-2-3-4-10-5-7-11(8-6-10)14-13-15-12(16)9-17-13/h5-8H,2-4,9H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=18.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -5.28531  SlogP: 2.87967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419631  Sterimol/B1: 2.33069  Sterimol/B2: 3.47856  Sterimol/B3: 4.2101
  Sterimol/B4: 4.58829  Sterimol/L: 17.2352 
 
 Surface and Volume Properties
  Accessible surface: 491.033  Positive charged surface: 315.558  Negative charged surface: 175.475  Volume: 243.75
  Hydrophobic surface: 332.565  Hydrophilic surface: 158.468
 
 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.