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IFLAB-ZINC02695000

 MMsINC code: MMs01994881
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)c1ccccc1
InChI:   InChI=1/C18H17N3O3S2/c22-17(13-6-2-1-3-7-13)20-18-19-15-9-8-14(12-16(15)25-18)26(23,24)21-10-4-5-11-21/h1-3,6-9,12H,4-5,10-11H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=54.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -5.10766  SlogP: 3.3331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511861  Sterimol/B1: 3.47792  Sterimol/B2: 3.53008  Sterimol/B3: 4.69588
  Sterimol/B4: 5.06998  Sterimol/L: 19.4838 
 
 Surface and Volume Properties
  Accessible surface: 622.174  Positive charged surface: 342.936  Negative charged surface: 279.238  Volume: 336.5
  Hydrophobic surface: 493.955  Hydrophilic surface: 128.219
 
 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.