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ASINEX-ZINC06681500

 MMsINC code: MMs00444960
Type: Neutral
Formula: C11H9BrN2O3S2
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(sc2)C(=O)N)cc1
InChI:   InChI=1/C11H9BrN2O3S2/c12-7-1-3-8(4-2-7)14-19(16,17)9-5-10(11(13)15)18-6-9/h1-6,14H,(H2,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.24 g/mol  logS: -4.1959  SlogP: 2.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211006  Sterimol/B1: 2.46989  Sterimol/B2: 5.27773  Sterimol/B3: 5.60335
  Sterimol/B4: 6.0456  Sterimol/L: 11.8372 
 
 Surface and Volume Properties
  Accessible surface: 489.003  Positive charged surface: 181.211  Negative charged surface: 307.792  Volume: 257.625
  Hydrophobic surface: 302.228  Hydrophilic surface: 186.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.