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NCID-ZINC00344817

 MMsINC code: MMs02214355
Type: Neutral
Formula: C12H10BrNO2S
SMILES:   Brc1cc(NS(=O)(=O)c2ccccc2)ccc1
InChI:   InChI=1/C12H10BrNO2S/c13-10-5-4-6-11(9-10)14-17(15,16)12-7-2-1-3-8-12/h1-9,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.187 g/mol  logS: -4.13711  SlogP: 3.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207644  Sterimol/B1: 2.33336  Sterimol/B2: 3.67925  Sterimol/B3: 3.86661
  Sterimol/B4: 6.48503  Sterimol/L: 12.7328 
 
 Surface and Volume Properties
  Accessible surface: 461.595  Positive charged surface: 190.522  Negative charged surface: 271.073  Volume: 241.375
  Hydrophobic surface: 380.052  Hydrophilic surface: 81.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.