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OAKWOOD-ZINC04294652

 MMsINC code: MMs02552236
Type: Ionized
Formula: C10H11BrNO5S-
SMILES:   Brc1cc(cc(S(=O)(=O)NCCOC)c1)C(=O)[O-]
InChI:   InChI=1/C10H12BrNO5S/c1-17-3-2-12-18(15,16)9-5-7(10(13)14)4-8(11)6-9/h4-6,12H,2-3H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.17 g/mol  logS: -2.68574  SlogP: -0.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160642  Sterimol/B1: 3.61827  Sterimol/B2: 4.09657  Sterimol/B3: 5.2199
  Sterimol/B4: 6.30042  Sterimol/L: 12.8095 
 
 Surface and Volume Properties
  Accessible surface: 496.147  Positive charged surface: 230.331  Negative charged surface: 265.816  Volume: 245
  Hydrophobic surface: 318.93  Hydrophilic surface: 177.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02552235
OAKWOOD-ZINC04294652