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PUBCHEM-ZINC01162494

 MMsINC code: MMs02781210
Type: Neutral
Formula: C20H28BrN3O4S
SMILES:   Brc1ccc(S(=O)(=O)N(CC(=O)N2CCC(CC2)C(=O)N)C2CCCCC2)cc1
InChI:   InChI=1/C20H28BrN3O4S/c21-16-6-8-18(9-7-16)29(27,28)24(17-4-2-1-3-5-17)14-19(25)23-12-10-15(11-13-23)20(22)26/h6-9,15,17H,1-5,10-14H2,(H2,22,26)

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Potential Energy
Epot(MMFF94)=55.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.431 g/mol  logS: -4.51397  SlogP: 2.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106889  Sterimol/B1: 3.66057  Sterimol/B2: 4.71934  Sterimol/B3: 5.56939
  Sterimol/B4: 8.31268  Sterimol/L: 16.1209 
 
 Surface and Volume Properties
  Accessible surface: 687.031  Positive charged surface: 404.664  Negative charged surface: 282.367  Volume: 407.25
  Hydrophobic surface: 526.375  Hydrophilic surface: 160.656
 
 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.