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ENAMINE-ZINC02307874

 MMsINC code: MMs01249698
Type: Neutral
Formula: C23H26N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CCC(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H26N5O2S/c1-17(2)12-13-27-14-15-28(16-27)23-22(24-20-6-4-5-7-21(20)25-23)26-31(29,30)19-10-8-18(3)9-11-19/h4-11,14-17H,12-13H2,1-3H3,(H,24,26)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.56 g/mol  logS: -5.19349  SlogP: 4.12972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848714  Sterimol/B1: 2.14459  Sterimol/B2: 3.12746  Sterimol/B3: 7.31077
  Sterimol/B4: 9.83812  Sterimol/L: 18.5776 
 
 Surface and Volume Properties
  Accessible surface: 720.192  Positive charged surface: 463.267  Negative charged surface: 256.925  Volume: 413.375
  Hydrophobic surface: 527.276  Hydrophilic surface: 192.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.