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ASINEX-ZINC00804575

 MMsINC code: MMs00171912
Type: Neutral
Formula: C19H18N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C2OCCC2)cc1)C
InChI:   InChI=1/C19H18N2O2S/c1-12-4-9-15-17(11-12)24-19(21-15)13-5-7-14(8-6-13)20-18(22)16-3-2-10-23-16/h4-9,11,16H,2-3,10H2,1H3,(H,20,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -6.12668  SlogP: 4.38922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201525  Sterimol/B1: 3.00213  Sterimol/B2: 3.31755  Sterimol/B3: 3.50988
  Sterimol/B4: 4.86274  Sterimol/L: 20.2256 
 
 Surface and Volume Properties
  Accessible surface: 605.603  Positive charged surface: 374.066  Negative charged surface: 231.537  Volume: 319.5
  Hydrophobic surface: 526.224  Hydrophilic surface: 79.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.