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KEYORGANICS-ZINC01394197

 MMsINC code: MMs02101957
Type: Neutral
Formula: C8H8BrNO3S
SMILES:   BrCC(=O)Nc1sccc1C(OC)=O
InChI:   InChI=1/C8H8BrNO3S/c1-13-8(12)5-2-3-14-7(5)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.126 g/mol  logS: -3.02724  SlogP: 1.8681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188058  Sterimol/B1: 2.05151  Sterimol/B2: 2.37681  Sterimol/B3: 2.37692
  Sterimol/B4: 7.31469  Sterimol/L: 13.8551 
 
 Surface and Volume Properties
  Accessible surface: 426.078  Positive charged surface: 213.864  Negative charged surface: 212.214  Volume: 202.375
  Hydrophobic surface: 265.792  Hydrophilic surface: 160.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.