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ASINEX-ZINC01355641

 MMsINC code: MMs00244123
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S(CC(=O)Nc1ccccc1N1CCOCC1)c1ncc(n1C)-c1ccc(cc1)C
InChI:   InChI=1/C23H26N4O2S/c1-17-7-9-18(10-8-17)21-15-24-23(26(21)2)30-16-22(28)25-19-5-3-4-6-20(19)27-11-13-29-14-12-27/h3-10,15H,11-14,16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.59067  SlogP: 4.32212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243913  Sterimol/B1: 3.55393  Sterimol/B2: 3.90878  Sterimol/B3: 4.39234
  Sterimol/B4: 6.63981  Sterimol/L: 21.0024 
 
 Surface and Volume Properties
  Accessible surface: 729.154  Positive charged surface: 512.914  Negative charged surface: 216.24  Volume: 409.125
  Hydrophobic surface: 621.168  Hydrophilic surface: 107.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.