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CHEMDIV-ZINC03865024

 MMsINC code: MMs00916916
Type: Ionized
Formula: C12H13BrNO4S-
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)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=7.32937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.209 g/mol  logS: -2.95398  SlogP: 0.5997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190222  Sterimol/B1: 3.74746  Sterimol/B2: 4.08395  Sterimol/B3: 5.03993
  Sterimol/B4: 5.19501  Sterimol/L: 13.5136 
 
 Surface and Volume Properties
  Accessible surface: 487.096  Positive charged surface: 208.276  Negative charged surface: 278.82  Volume: 262.125
  Hydrophobic surface: 340.851  Hydrophilic surface: 146.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00916915
CHEMDIV-ZINC03865024