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ASINEX-ZINC00673850

 MMsINC code: MMs00147757
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CCC(OC)=O)cc1)C
InChI:   InChI=1/C19H18N2O3S/c1-12-3-8-15-16(11-12)25-19(21-15)13-4-6-14(7-5-13)20-17(22)9-10-18(23)24-2/h3-8,11H,9-10H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=68.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.60367  SlogP: 4.16342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00758772  Sterimol/B1: 2.56668  Sterimol/B2: 3.06539  Sterimol/B3: 3.97434
  Sterimol/B4: 4.98785  Sterimol/L: 22.604 
 
 Surface and Volume Properties
  Accessible surface: 642.197  Positive charged surface: 399.323  Negative charged surface: 242.875  Volume: 331.625
  Hydrophobic surface: 529.742  Hydrophilic surface: 112.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.