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NCID-ZINC01687491

 MMsINC code: MMs02320196
Type: Neutral
Formula: C13H13BrN2O2S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1C
InChI:   InChI=1/C13H13BrN2O2S/c1-9-2-5-11(8-13(9)14)16-19(17,18)12-6-3-10(15)4-7-12/h2-8,16H,15H2,1H3

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Potential Energy
Epot(MMFF94)=46.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.229 g/mol  logS: -4.01846  SlogP: 3.14052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183752  Sterimol/B1: 2.82119  Sterimol/B2: 3.72113  Sterimol/B3: 4.9474
  Sterimol/B4: 7.09493  Sterimol/L: 12.7409 
 
 Surface and Volume Properties
  Accessible surface: 497.61  Positive charged surface: 237.024  Negative charged surface: 260.585  Volume: 267.125
  Hydrophobic surface: 355.404  Hydrophilic surface: 142.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.