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OAKWOOD-ZINC04294652

 MMsINC code: MMs02552235
Type: Neutral
Formula: C10H12BrNO5S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.178 g/mol  logS: -2.42529  SlogP: 1.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140223  Sterimol/B1: 2.61097  Sterimol/B2: 3.83618  Sterimol/B3: 5.58786
  Sterimol/B4: 6.68299  Sterimol/L: 13.5211 
 
 Surface and Volume Properties
  Accessible surface: 505.064  Positive charged surface: 267.206  Negative charged surface: 237.858  Volume: 246.875
  Hydrophobic surface: 320.211  Hydrophilic surface: 184.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02552236
OAKWOOD-ZINC04294652