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PHARMEK-ZINC01270096

 MMsINC code: MMs02620060
Type: Neutral
Formula: C28H26N5O4S2+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1cc(ccc1)CNS(=O)(=O)c1ccc(cc1)C)cc
cc2)c1ccc(cc1)C
InChI:   InChI=1/C28H26N5O4S2/c1-20-9-13-23(14-10-20)38(34,35)29-18-22-6-5-17-33(19-22)28-27(30-25-7-3-4-8-26(25)31-28)32-39(36,37)24-15-11-21(2)12-16-24/h3-17,19,29H,18H2,1-2H3,(H,30,32)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.679 g/mol  logS: -5.9575  SlogP: 4.06904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533904  Sterimol/B1: 3.9945  Sterimol/B2: 4.35047  Sterimol/B3: 5.08322
  Sterimol/B4: 8.86305  Sterimol/L: 22.6579 
 
 Surface and Volume Properties
  Accessible surface: 846.646  Positive charged surface: 454.684  Negative charged surface: 391.961  Volume: 496.375
  Hydrophobic surface: 638.982  Hydrophilic surface: 207.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.