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ENAMINE-ZINC03196333

 MMsINC code: MMs01303019
Type: Neutral
Formula: C23H22N6O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCCCn1c2nc3c(nc2c(C#N)c1N)cccc3)
=O
InChI:   InChI=1/C23H22N6O4S/c1-28(2)34(31,32)16-10-8-15(9-11-16)23(30)33-13-5-12-29-21(25)17(14-24)20-22(29)27-19-7-4-3-6-18(19)26-20/h3-4,6-11H,5,12-13,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.533 g/mol  logS: -5.22088  SlogP: 2.80218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710698  Sterimol/B1: 2.16947  Sterimol/B2: 5.8294  Sterimol/B3: 6.35249
  Sterimol/B4: 7.27965  Sterimol/L: 21.2527 
 
 Surface and Volume Properties
  Accessible surface: 777.448  Positive charged surface: 486.84  Negative charged surface: 290.608  Volume: 430.375
  Hydrophobic surface: 523.632  Hydrophilic surface: 253.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.