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ASINEX-ZINC04858913

 MMsINC code: MMs00386253
Type: Tautomer
Formula: C22H26N4S
SMILES:   S=C(Nc1ccc(cc1)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4S/c1-14-6-8-18(9-7-14)23-22(27)26-10-4-5-17(13-26)21-24-19-11-15(2)16(3)12-20(19)25-21/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,23,27)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -6.70537  SlogP: 5.06456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503498  Sterimol/B1: 2.49875  Sterimol/B2: 3.806  Sterimol/B3: 4.27974
  Sterimol/B4: 7.99307  Sterimol/L: 20.3558 
 
 Surface and Volume Properties
  Accessible surface: 663.219  Positive charged surface: 419.667  Negative charged surface: 243.552  Volume: 378
  Hydrophobic surface: 571.218  Hydrophilic surface: 92.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00386252
ASINEX-ZINC04858913