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ENAMINE-ZINC04865485

 MMsINC code: MMs01559973
Type: Neutral
Formula: C22H26N4O2S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1N1CC(CC(C1)C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H26N4O2S/c1-15-8-10-18(11-9-15)29(27,28)25-21-22(26-13-16(2)12-17(3)14-26)24-20-7-5-4-6-19(20)23-21/h4-11,16-17H,12-14H2,1-3H3,(H,23,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -4.52746  SlogP: 4.22132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138369  Sterimol/B1: 2.52164  Sterimol/B2: 3.31682  Sterimol/B3: 6.62322
  Sterimol/B4: 9.32939  Sterimol/L: 16.2881 
 
 Surface and Volume Properties
  Accessible surface: 663.007  Positive charged surface: 409.863  Negative charged surface: 253.144  Volume: 388.25
  Hydrophobic surface: 526.302  Hydrophilic surface: 136.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.