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PUBCHEM-ZINC06258785

 MMsINC code: MMs03644114
Type: Neutral
Formula: C18H20BrNO3S
SMILES:   Brc1cc(C(N2CC(CCC2)C(O)=O)c2ccsc2)c(OC)cc1
InChI:   InChI=1/C18H20BrNO3S/c1-23-16-5-4-14(19)9-15(16)17(13-6-8-24-11-13)20-7-2-3-12(10-20)18(21)22/h4-6,8-9,11-12,17H,2-3,7,10H2,1H3,(H,21,22)/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.332 g/mol  logS: -4.12345  SlogP: 4.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218414  Sterimol/B1: 2.33476  Sterimol/B2: 4.5656  Sterimol/B3: 6.95559
  Sterimol/B4: 7.49624  Sterimol/L: 13.0237 
 
 Surface and Volume Properties
  Accessible surface: 595.818  Positive charged surface: 322.114  Negative charged surface: 273.704  Volume: 342.875
  Hydrophobic surface: 505.66  Hydrophilic surface: 90.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.