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IFLAB-ZINC04036046

 MMsINC code: MMs02009168
Type: Neutral
Formula: C16H17N3O3S2
SMILES:   s1cccc1C1N(N=C(C1)c1ccc(NS(=O)(=O)C)cc1)C(=O)C
InChI:   InChI=1/C16H17N3O3S2/c1-11(20)19-15(16-4-3-9-23-16)10-14(17-19)12-5-7-13(8-6-12)18-24(2,21)22/h3-9,15,18H,10H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -3.41373  SlogP: 2.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866272  Sterimol/B1: 2.08012  Sterimol/B2: 3.43418  Sterimol/B3: 4.50906
  Sterimol/B4: 8.19057  Sterimol/L: 16.4995 
 
 Surface and Volume Properties
  Accessible surface: 594.4  Positive charged surface: 314.342  Negative charged surface: 280.057  Volume: 317.875
  Hydrophobic surface: 460.094  Hydrophilic surface: 134.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.