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ASINEX-ZINC00372872

 MMsINC code: MMs00125704
Type: Neutral
Formula: C19H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)NCC)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C19H22N2O2S/c1-3-20-18(23)16-14-10-6-7-11-15(14)24-19(16)21-17(22)13-9-5-4-8-12(13)2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=77.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -5.35595  SlogP: 3.93726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402776  Sterimol/B1: 2.11527  Sterimol/B2: 2.53339  Sterimol/B3: 4.71237
  Sterimol/B4: 10.1682  Sterimol/L: 16.0411 
 
 Surface and Volume Properties
  Accessible surface: 612.751  Positive charged surface: 397.861  Negative charged surface: 214.89  Volume: 331.375
  Hydrophobic surface: 531.7  Hydrophilic surface: 81.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.