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OAKWOOD-ZINC04294653

 MMsINC code: MMs02552238
Type: Ionized
Formula: C10H9BrNO4S-
SMILES:   Brc1cc(cc(S(=O)(=O)NC2CC2)c1)C(=O)[O-]
InChI:   InChI=1/C10H10BrNO4S/c11-7-3-6(10(13)14)4-9(5-7)17(15,16)12-8-1-2-8/h3-5,8,12H,1-2H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=9.90068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.155 g/mol  logS: -3.09548  SlogP: 0.2533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771589  Sterimol/B1: 3.42176  Sterimol/B2: 3.61551  Sterimol/B3: 4.11968
  Sterimol/B4: 6.30859  Sterimol/L: 13.1742 
 
 Surface and Volume Properties
  Accessible surface: 472.606  Positive charged surface: 169.646  Negative charged surface: 302.961  Volume: 231.875
  Hydrophobic surface: 271.679  Hydrophilic surface: 200.927
 
 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:


MMs02552237
OAKWOOD-ZINC04294653