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PUBCHEM-ZINC02184450

 MMsINC code: MMs02882978
Type: Neutral
Formula: C20H26BrN3O3S
SMILES:   Brc1cc(\C=C\2/N=C(SCC(=O)NCCCCCC)N(CC)C/2=O)c(O)cc1
InChI:   InChI=1/C20H26BrN3O3S/c1-3-5-6-7-10-22-18(26)13-28-20-23-16(19(27)24(20)4-2)12-14-11-15(21)8-9-17(14)25/h8-9,11-12,25H,3-7,10,13H2,1-2H3,(H,22,26)/b16-12+

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Potential Energy
Epot(MMFF94)=53.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.416 g/mol  logS: -6.97801  SlogP: 4.1434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202024  Sterimol/B1: 3.44765  Sterimol/B2: 3.96022  Sterimol/B3: 4.6869
  Sterimol/B4: 8.0852  Sterimol/L: 23.5173 
 
 Surface and Volume Properties
  Accessible surface: 761.496  Positive charged surface: 479.93  Negative charged surface: 281.565  Volume: 409.25
  Hydrophobic surface: 568.982  Hydrophilic surface: 192.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.