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CHEMDIV-ZINC04668538

 MMsINC code: MMs00940686
Type: Neutral
Formula: C14H18BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NCC2CCC(CC2)C(O)=O)cc1
InChI:   InChI=1/C14H18BrNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h5-8,10-11,16H,1-4,9H2,(H,17,18)/t10-,11+

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Potential Energy
Epot(MMFF94)=18.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.271 g/mol  logS: -3.09782  SlogP: 2.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155519  Sterimol/B1: 2.53959  Sterimol/B2: 4.58871  Sterimol/B3: 5.00823
  Sterimol/B4: 5.40818  Sterimol/L: 14.5312 
 
 Surface and Volume Properties
  Accessible surface: 544.695  Positive charged surface: 273.381  Negative charged surface: 271.314  Volume: 294.5
  Hydrophobic surface: 391.97  Hydrophilic surface: 152.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00940687
CHEMDIV-ZINC04668538