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ENAMINE-ZINC02638793

 MMsINC code: MMs01267523
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c2cc(NC(=O)C3CCCC3)ccc2nc1C
InChI:   InChI=1/C14H16N2OS/c1-9-15-12-7-6-11(8-13(12)18-9)16-14(17)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=51.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.60367  SlogP: 3.73342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307931  Sterimol/B1: 2.69808  Sterimol/B2: 2.86242  Sterimol/B3: 3.46727
  Sterimol/B4: 5.40927  Sterimol/L: 15.9044 
 
 Surface and Volume Properties
  Accessible surface: 496.209  Positive charged surface: 316.976  Negative charged surface: 179.233  Volume: 250.75
  Hydrophobic surface: 441.297  Hydrophilic surface: 54.912
 
 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.