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PUBCHEM-ZINC05917534

 MMsINC code: MMs03443038
Type: Neutral
Formula: C9H12BrNO3S
SMILES:   BrCCNS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C9H12BrNO3S/c1-14-8-2-4-9(5-3-8)15(12,13)11-7-6-10/h2-5,11H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.169 g/mol  logS: -2.36677  SlogP: 1.3684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10181  Sterimol/B1: 3.04967  Sterimol/B2: 4.17636  Sterimol/B3: 4.29348
  Sterimol/B4: 5.81607  Sterimol/L: 13.261 
 
 Surface and Volume Properties
  Accessible surface: 458.336  Positive charged surface: 232.942  Negative charged surface: 225.395  Volume: 219.625
  Hydrophobic surface: 270.321  Hydrophilic surface: 188.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.