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PUBCHEM-ZINC01116934

 MMsINC code: MMs02773196
Type: Neutral
Formula: C16H18BrNO3S2
SMILES:   Brc1cc(\C=C/2\SC(=S)N(CC(C)C)C\2=O)c(O)c(OCC)c1
InChI:   InChI=1/C16H18BrNO3S2/c1-4-21-12-7-11(17)5-10(14(12)19)6-13-15(20)18(8-9(2)3)16(22)23-13/h5-7,9,19H,4,8H2,1-3H3/b13-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.36 g/mol  logS: -6.07473  SlogP: 4.4106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898101  Sterimol/B1: 2.55054  Sterimol/B2: 3.02944  Sterimol/B3: 6.74981
  Sterimol/B4: 6.75965  Sterimol/L: 16.347 
 
 Surface and Volume Properties
  Accessible surface: 615.424  Positive charged surface: 309.855  Negative charged surface: 305.569  Volume: 338
  Hydrophobic surface: 390.436  Hydrophilic surface: 224.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.