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PUBCHEM-ZINC00681977

 MMsINC code: MMs02726566
Type: Neutral
Formula: C22H26N4O5S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)N1CCN(CC1)C1=NS(=O)(=O)c2c1
cccc2
InChI:   InChI=1/C22H26N4O5S2/c1-3-26(4-2)33(30,31)18-11-9-17(10-12-18)22(27)25-15-13-24(14-16-25)21-19-7-5-6-8-20(19)32(28,29)23-21/h5-12H,3-4,13-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=116.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.605 g/mol  logS: -4.47254  SlogP: 1.624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536601  Sterimol/B1: 2.31446  Sterimol/B2: 4.76985  Sterimol/B3: 6.10313
  Sterimol/B4: 6.43879  Sterimol/L: 20.0985 
 
 Surface and Volume Properties
  Accessible surface: 724.926  Positive charged surface: 410.292  Negative charged surface: 314.634  Volume: 426.875
  Hydrophobic surface: 481.746  Hydrophilic surface: 243.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.