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ASINEX-ZINC00841212

 MMsINC code: MMs00187992
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)CCc1ccccc1
InChI:   InChI=1/C17H16N2O3S2/c1-24(21,22)13-8-9-14-15(11-13)23-17(18-14)19-16(20)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=56.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -4.7258  SlogP: 3.27107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345979  Sterimol/B1: 2.58338  Sterimol/B2: 3.945  Sterimol/B3: 4.36464
  Sterimol/B4: 4.74887  Sterimol/L: 20.7341 
 
 Surface and Volume Properties
  Accessible surface: 605.86  Positive charged surface: 313.962  Negative charged surface: 291.898  Volume: 315.125
  Hydrophobic surface: 463.816  Hydrophilic surface: 142.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.