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ENAMINE-ZINC06551012

 MMsINC code: MMs01671448
Type: Neutral
Formula: C15H14BrNO5S
SMILES:   Brc1ccc(cc1)C(OCCOc1ccc(S(=O)(=O)N)cc1)=O
InChI:   InChI=1/C15H14BrNO5S/c16-12-3-1-11(2-4-12)15(18)22-10-9-21-13-5-7-14(8-6-13)23(17,19)20/h1-8H,9-10H2,(H2,17,19,20)

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Potential Energy
Epot(MMFF94)=45.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.249 g/mol  logS: -4.92833  SlogP: 2.3323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034783  Sterimol/B1: 3.06372  Sterimol/B2: 3.99433  Sterimol/B3: 4.15694
  Sterimol/B4: 5.82437  Sterimol/L: 19.0322 
 
 Surface and Volume Properties
  Accessible surface: 609.09  Positive charged surface: 290.027  Negative charged surface: 319.063  Volume: 306.625
  Hydrophobic surface: 436.922  Hydrophilic surface: 172.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01671449
ENAMINE-ZINC06551012