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PUBCHEM-ZINC05519385

 MMsINC code: MMs03295687
Type: Neutral
Formula: C16H10BrNO2S2
SMILES:   Brc1cc(\C=C/2\SC(=S)N(C\2=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H10BrNO2S2/c17-11-6-7-13(19)10(8-11)9-14-15(20)18(16(21)22-14)12-4-2-1-3-5-12/h1-9,19H/b14-9-

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Potential Energy
Epot(MMFF94)=101.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.297 g/mol  logS: -6.79025  SlogP: 4.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297921  Sterimol/B1: 2.70129  Sterimol/B2: 4.04431  Sterimol/B3: 4.25733
  Sterimol/B4: 5.85972  Sterimol/L: 16.3698 
 
 Surface and Volume Properties
  Accessible surface: 560.374  Positive charged surface: 217.994  Negative charged surface: 342.379  Volume: 304.125
  Hydrophobic surface: 392.329  Hydrophilic surface: 168.045
 
 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.