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ASINEX-ZINC01223048

 MMsINC code: MMs00232073
Type: Neutral
Formula: C26H22N4O3S
SMILES:   s1cccc1C(N(C(=O)c1nccnc1)c1cc(ccc1)C(=O)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C26H22N4O3S/c1-18(31)20-9-5-10-21(15-20)30(26(33)22-17-27-12-13-28-22)24(23-11-6-14-34-23)25(32)29-16-19-7-3-2-4-8-19/h2-15,17,24H,16H2,1H3,(H,29,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.553 g/mol  logS: -4.71283  SlogP: 4.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151699  Sterimol/B1: 2.21302  Sterimol/B2: 4.85192  Sterimol/B3: 5.04642
  Sterimol/B4: 10.3081  Sterimol/L: 17.1794 
 
 Surface and Volume Properties
  Accessible surface: 737.836  Positive charged surface: 448.59  Negative charged surface: 289.245  Volume: 437.5
  Hydrophobic surface: 639.495  Hydrophilic surface: 98.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.