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ENAMINE-ZINC02737191

 MMsINC code: MMs01287077
Type: Neutral
Formula: C12H11BrN2O2S2
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2sc(cc2)C)cc1
InChI:   InChI=1/C12H11BrN2O2S2/c1-9-2-5-11(18-9)8-14-15-19(16,17)12-6-3-10(13)4-7-12/h2-8,15H,1H3/b14-8+

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Potential Energy
Epot(MMFF94)=72.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.268 g/mol  logS: -4.72309  SlogP: 3.13142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816249  Sterimol/B1: 3.92346  Sterimol/B2: 3.94485  Sterimol/B3: 4.13456
  Sterimol/B4: 6.38556  Sterimol/L: 13.978 
 
 Surface and Volume Properties
  Accessible surface: 538.014  Positive charged surface: 220.794  Negative charged surface: 317.22  Volume: 273.125
  Hydrophobic surface: 426.273  Hydrophilic surface: 111.741
 
 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.