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ENAMINE-ZINC05126610

 MMsINC code: MMs01590177
Type: Neutral
Formula: C13H13BrN2O4S2
SMILES:   Brc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC)cc2)ccc1
InChI:   InChI=1/C13H13BrN2O4S2/c1-15-21(17,18)12-7-5-11(6-8-12)16-22(19,20)13-4-2-3-10(14)9-13/h2-9,15-16H,1H3

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Potential Energy
Epot(MMFF94)=17.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.293 g/mol  logS: -3.97509  SlogP: 2.158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129991  Sterimol/B1: 3.23768  Sterimol/B2: 4.48433  Sterimol/B3: 4.53955
  Sterimol/B4: 4.82158  Sterimol/L: 15.8027 
 
 Surface and Volume Properties
  Accessible surface: 551.395  Positive charged surface: 249.693  Negative charged surface: 301.702  Volume: 299.125
  Hydrophobic surface: 381.265  Hydrophilic surface: 170.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.