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CHEMBRIDGE-ZINC00362492

 MMsINC code: MMs00610105
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c2cc(ccc2nc1NC(=O)C1CCCC1)C
InChI:   InChI=1/C14H16N2OS/c1-9-6-7-11-12(8-9)18-14(15-11)16-13(17)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=38.7036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.68704  SlogP: 3.73342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249531  Sterimol/B1: 2.88375  Sterimol/B2: 3.23921  Sterimol/B3: 4.07577
  Sterimol/B4: 4.1547  Sterimol/L: 16.2361 
 
 Surface and Volume Properties
  Accessible surface: 502.649  Positive charged surface: 317.883  Negative charged surface: 184.766  Volume: 249.25
  Hydrophobic surface: 436.39  Hydrophilic surface: 66.259
 
 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.