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PUBCHEM-ZINC01158671

 MMsINC code: MMs02780766
Type: Neutral
Formula: C20H25BrN2O3S
SMILES:   Brc1cc(C)c(S(=O)(=O)N2CCN(CC2)c2ccccc2OCC)cc1C
InChI:   InChI=1/C20H25BrN2O3S/c1-4-26-19-8-6-5-7-18(19)22-9-11-23(12-10-22)27(24,25)20-14-15(2)17(21)13-16(20)3/h5-8,13-14H,4,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.401 g/mol  logS: -4.95795  SlogP: 3.97554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111971  Sterimol/B1: 2.26255  Sterimol/B2: 4.15584  Sterimol/B3: 5.0586
  Sterimol/B4: 8.81828  Sterimol/L: 17.6558 
 
 Surface and Volume Properties
  Accessible surface: 673.318  Positive charged surface: 385.537  Negative charged surface: 287.781  Volume: 386.875
  Hydrophobic surface: 585.3  Hydrophilic surface: 88.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.