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ASINEX-ZINC04160555

 MMsINC code: MMs00312050
Type: Neutral
Formula: C16H16N2O2S
SMILES:   s1cccc1CNCC1=Cc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C16H16N2O2S/c1-20-13-4-5-15-11(8-13)7-12(16(19)18-15)9-17-10-14-3-2-6-21-14/h2-8,17H,9-10H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=50.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -3.61667  SlogP: 3.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736525  Sterimol/B1: 2.87751  Sterimol/B2: 3.53903  Sterimol/B3: 4.13206
  Sterimol/B4: 6.15341  Sterimol/L: 17.0243 
 
 Surface and Volume Properties
  Accessible surface: 552.005  Positive charged surface: 339.464  Negative charged surface: 212.541  Volume: 284.125
  Hydrophobic surface: 452.896  Hydrophilic surface: 99.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00312051
ASINEX-ZINC04160555