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ASINEX-ZINC00042806

 MMsINC code: MMs00063096
Type: Neutral
Formula: C16H18N2OS
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C16H18N2OS/c19-15(18-16-17-10-11-20-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=53.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -5.77422  SlogP: 4.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433341  Sterimol/B1: 2.47952  Sterimol/B2: 3.62393  Sterimol/B3: 3.62472
  Sterimol/B4: 5.32563  Sterimol/L: 17.8427 
 
 Surface and Volume Properties
  Accessible surface: 516.725  Positive charged surface: 334.413  Negative charged surface: 182.313  Volume: 278.625
  Hydrophobic surface: 449.427  Hydrophilic surface: 67.298
 
 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.