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PUBCHEM-ZINC00991348

 MMsINC code: MMs02751376
Type: Ionized
Formula: C15H13BrNO4S-
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(cc(C)c2C)C(=O)[O-])cc1
InChI:   InChI=1/C15H14BrNO4S/c1-9-7-11(15(18)19)8-14(10(9)2)22(20,21)17-13-5-3-12(16)4-6-13/h3-8,17H,1-2H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=40.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.242 g/mol  logS: -5.00135  SlogP: 2.23024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342348  Sterimol/B1: 3.44537  Sterimol/B2: 4.65368  Sterimol/B3: 6.01892
  Sterimol/B4: 6.08799  Sterimol/L: 12.5785 
 
 Surface and Volume Properties
  Accessible surface: 524.885  Positive charged surface: 205.809  Negative charged surface: 319.075  Volume: 301.25
  Hydrophobic surface: 363.087  Hydrophilic surface: 161.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02751375
PUBCHEM-ZINC00991348