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SPECS-ZINC00659840

 MMsINC code: MMs03933252
Type: Neutral
Formula: C20H22BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(/C)\c2ccc(NC(=O)C3CCCC3)cc2)cc1
InChI:   InChI=1/C20H22BrN3O3S/c1-14(23-24-28(26,27)19-12-8-17(21)9-13-19)15-6-10-18(11-7-15)22-20(25)16-4-2-3-5-16/h6-13,16,24H,2-5H2,1H3,(H,22,25)/b23-14-

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Potential Energy
Epot(MMFF94)=130.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.384 g/mol  logS: -6.45058  SlogP: 4.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055636  Sterimol/B1: 2.42341  Sterimol/B2: 3.87279  Sterimol/B3: 5.81895
  Sterimol/B4: 8.62715  Sterimol/L: 19.4654 
 
 Surface and Volume Properties
  Accessible surface: 698.883  Positive charged surface: 365.574  Negative charged surface: 333.309  Volume: 388.625
  Hydrophobic surface: 579.505  Hydrophilic surface: 119.378
 
 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.