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PUBCHEM-ZINC06175005

 MMsINC code: MMs03581076
Type: Neutral
Formula: C18H20BrNO3S
SMILES:   Brc1sc(cc1)C(N1CC(CCC1)C(O)=O)c1ccccc1OC
InChI:   InChI=1/C18H20BrNO3S/c1-23-14-7-3-2-6-13(14)17(15-8-9-16(19)24-15)20-10-4-5-12(11-20)18(21)22/h2-3,6-9,12,17H,4-5,10-11H2,1H3,(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)=71.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.332 g/mol  logS: -4.58763  SlogP: 4.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166313  Sterimol/B1: 2.2603  Sterimol/B2: 5.2546  Sterimol/B3: 6.77936
  Sterimol/B4: 7.03959  Sterimol/L: 14.2758 
 
 Surface and Volume Properties
  Accessible surface: 599.986  Positive charged surface: 339.861  Negative charged surface: 260.125  Volume: 344.5
  Hydrophobic surface: 509.231  Hydrophilic surface: 90.755
 
 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.