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IBS-ZINC06760729

 MMsINC code: MMs01971347
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C18H17N3O3S2/c19-26(23,24)16-8-6-13(7-9-16)11-20-17(22)10-15-12-25-18(21-15)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,20,22)(H2,19,23,24)

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Potential Energy
Epot(MMFF94)=44.1209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -5.2952  SlogP: 2.58277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246418  Sterimol/B1: 2.78174  Sterimol/B2: 3.15468  Sterimol/B3: 3.87781
  Sterimol/B4: 7.73589  Sterimol/L: 20.7902 
 
 Surface and Volume Properties
  Accessible surface: 656.97  Positive charged surface: 346.413  Negative charged surface: 310.557  Volume: 340.125
  Hydrophobic surface: 466.898  Hydrophilic surface: 190.072
 
 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


MMs01971348
IBS-ZINC06760729