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ASINEX-ZINC04850405

 MMsINC code: MMs00381764
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ncc(n1CCCC)-c1ccccc1
InChI:   InChI=1/C23H26N4O2S/c1-3-4-14-27-21(18-8-6-5-7-9-18)15-24-23(27)30-16-22(29)26-20-12-10-19(11-13-20)25-17(2)28/h5-13,15H,3-4,14,16H2,1-2H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -7.15151  SlogP: 5.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157846  Sterimol/B1: 2.3127  Sterimol/B2: 2.46067  Sterimol/B3: 4.06714
  Sterimol/B4: 9.40193  Sterimol/L: 23.624 
 
 Surface and Volume Properties
  Accessible surface: 745.159  Positive charged surface: 472.555  Negative charged surface: 272.604  Volume: 410.75
  Hydrophobic surface: 584.325  Hydrophilic surface: 160.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.