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ENAMINE-ZINC03377142

 MMsINC code: MMs01404726
Type: Neutral
Formula: C20H13BrN2O2S3
SMILES:   Brc1ccc(S(=O)(=O)\N=C(\Sc2sc3c(n2)cccc3)/c2ccccc2)cc1
InChI:   InChI=1/C20H13BrN2O2S3/c21-15-10-12-16(13-11-15)28(24,25)23-19(14-6-2-1-3-7-14)27-20-22-17-8-4-5-9-18(17)26-20/h1-13H/b23-19-

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Potential Energy
Epot(MMFF94)=80.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.438 g/mol  logS: -9.08045  SlogP: 5.9866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110074  Sterimol/B1: 2.37788  Sterimol/B2: 3.42179  Sterimol/B3: 5.06973
  Sterimol/B4: 9.1649  Sterimol/L: 18.2211 
 
 Surface and Volume Properties
  Accessible surface: 677.279  Positive charged surface: 269.27  Negative charged surface: 408.009  Volume: 383.25
  Hydrophobic surface: 604.099  Hydrophilic surface: 73.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.