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ASINEX-ZINC00634885

 MMsINC code: MMs00144068
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C17H15N3O3S2/c1-12-2-4-13(5-3-12)16(21)19-14-6-8-15(9-7-14)25(22,23)20-17-18-10-11-24-17/h2-11H,1H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=66.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -4.962  SlogP: 3.50462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291271  Sterimol/B1: 3.11495  Sterimol/B2: 3.89805  Sterimol/B3: 4.27325
  Sterimol/B4: 5.99422  Sterimol/L: 18.0111 
 
 Surface and Volume Properties
  Accessible surface: 591.266  Positive charged surface: 310.454  Negative charged surface: 280.812  Volume: 319.25
  Hydrophobic surface: 441.939  Hydrophilic surface: 149.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.