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ASINEX-ZINC00780565

 MMsINC code: MMs00160413
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c2c(nc1C)cc(cc2)C(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C18H16N2OS/c1-11-9-13-5-3-4-6-16(13)20(11)18(21)14-7-8-17-15(10-14)19-12(2)22-17/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=171.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -4.43736  SlogP: 4.19609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221009  Sterimol/B1: 2.71976  Sterimol/B2: 3.29065  Sterimol/B3: 3.84938
  Sterimol/B4: 5.2865  Sterimol/L: 17.2371 
 
 Surface and Volume Properties
  Accessible surface: 517.175  Positive charged surface: 289.026  Negative charged surface: 228.149  Volume: 290.125
  Hydrophobic surface: 453.99  Hydrophilic surface: 63.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.