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ENAMINE-ZINC06623472

 MMsINC code: MMs01687137
Type: Neutral
Formula: C18H13N3O2S2
SMILES:   s1cccc1-c1nc(NS(=O)(=O)c2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C18H13N3O2S2/c22-25(23,13-7-2-1-3-8-13)21-17-14-9-4-5-10-15(14)19-18(20-17)16-11-6-12-24-16/h1-12H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=48.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -6.41573  SlogP: 4.1591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138964  Sterimol/B1: 2.30003  Sterimol/B2: 3.97274  Sterimol/B3: 6.13002
  Sterimol/B4: 8.72414  Sterimol/L: 13.3303 
 
 Surface and Volume Properties
  Accessible surface: 551.44  Positive charged surface: 251.491  Negative charged surface: 294.726  Volume: 317.25
  Hydrophobic surface: 449.504  Hydrophilic surface: 101.936
 
 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.