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ENAMINE-ZINC03474122

MMsINC code: MMs01462638

Type: Neutral
Formula: C16H13BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)NNC(=C)c2oc3c(c2)cccc3)cc1
InChI:   InChI=1/C16H13BrN2O3S/c1-11(16-10-12-4-2-3-5-15(12)22-16)18-19-23(20,21)14-8-6-13(17)7-9-14/h2-10,18-19H,1H2

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Potential Energy
Epot(MMFF94)=83.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.261 g/mol  logS: -6.22111  SlogP: 3.6491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347095  Sterimol/B1: 2.10714  Sterimol/B2: 2.92798  Sterimol/B3: 3.85989
  Sterimol/B4: 9.51601  Sterimol/L: 15.7074 
 
 Surface and Volume Properties
  Accessible surface: 587.198  Positive charged surface: 241.996  Negative charged surface: 339.847  Volume: 310.625
  Hydrophobic surface: 461.501  Hydrophilic surface: 125.697
 
 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.