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CHEMDIV-ZINC03865025

 MMsINC code: MMs00916917
Type: Neutral
Formula: C12H14BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)N2CC(CCC2)C(O)=O)cc1
InChI:   InChI=1/C12H14BrNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=14.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.217 g/mol  logS: -2.69353  SlogP: 1.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246499  Sterimol/B1: 3.27325  Sterimol/B2: 3.81972  Sterimol/B3: 4.96344
  Sterimol/B4: 5.3819  Sterimol/L: 12.7399 
 
 Surface and Volume Properties
  Accessible surface: 487.895  Positive charged surface: 235.571  Negative charged surface: 252.324  Volume: 263
  Hydrophobic surface: 340.797  Hydrophilic surface: 147.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00916918
CHEMDIV-ZINC03865025