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ASINEX-ZINC01329681

 MMsINC code: MMs00236774
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)N1CCCCC1C)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-14-10-18-19(11-15(14)2)25-22(24-18)17-7-8-20(23-12-17)28-13-21(27)26-9-5-4-6-16(26)3/h7-8,10-12,16H,4-6,9,13H2,1-3H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.66054  SlogP: 4.73484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102236  Sterimol/B1: 2.51746  Sterimol/B2: 2.82668  Sterimol/B3: 3.29007
  Sterimol/B4: 7.75884  Sterimol/L: 21.5065 
 
 Surface and Volume Properties
  Accessible surface: 692.513  Positive charged surface: 472.864  Negative charged surface: 219.649  Volume: 386.375
  Hydrophobic surface: 579.323  Hydrophilic surface: 113.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.