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MAYBRIDGE-ZINC01034870

 MMsINC code: MMs02151014
Type: Neutral
Formula: C16H17N3O2S2
SMILES:   s1cccc1-c1ccc(cc1)CNS(=O)(=O)c1nc(n(c1)C)C
InChI:   InChI=1/C16H17N3O2S2/c1-12-18-16(11-19(12)2)23(20,21)17-10-13-5-7-14(8-6-13)15-4-3-9-22-15/h3-9,11,17H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=56.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -3.84147  SlogP: 3.56112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312936  Sterimol/B1: 2.2346  Sterimol/B2: 2.34036  Sterimol/B3: 4.41392
  Sterimol/B4: 6.9875  Sterimol/L: 18.8449 
 
 Surface and Volume Properties
  Accessible surface: 599.966  Positive charged surface: 319.472  Negative charged surface: 280.494  Volume: 314.375
  Hydrophobic surface: 487.725  Hydrophilic surface: 112.241
 
 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.