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ENAMINE-ZINC03337180

 MMsINC code: MMs01380626
Type: Tautomer
Formula: C17H20BrN3O3S2
SMILES:   Brc1sc(S(=O)(=O)N2CCN(CC2)CC(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C17H20BrN3O3S2/c18-15-6-7-17(25-15)26(23,24)21-10-8-20(9-11-21)13-16(22)19-12-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.401 g/mol  logS: -4.6523  SlogP: 2.3997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697547  Sterimol/B1: 3.94973  Sterimol/B2: 4.26287  Sterimol/B3: 5.30012
  Sterimol/B4: 5.75416  Sterimol/L: 17.9281 
 
 Surface and Volume Properties
  Accessible surface: 666.992  Positive charged surface: 345.726  Negative charged surface: 321.266  Volume: 368.375
  Hydrophobic surface: 561.486  Hydrophilic surface: 105.506
 
 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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Parent related molecule:


MMs01380625
ENAMINE-ZINC03337180