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ASINEX-ZINC01329643

 MMsINC code: MMs00236755
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(CC(=O)Nc1ccccc1OC)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H22N4O2S/c1-14-10-18-19(11-15(14)2)27-23(26-18)16-8-9-22(24-12-16)30-13-21(28)25-17-6-4-5-7-20(17)29-3/h4-12H,13H2,1-3H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -7.55941  SlogP: 4.98114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077956  Sterimol/B1: 2.53579  Sterimol/B2: 3.26126  Sterimol/B3: 3.60158
  Sterimol/B4: 7.69354  Sterimol/L: 23.4548 
 
 Surface and Volume Properties
  Accessible surface: 733.487  Positive charged surface: 471.521  Negative charged surface: 261.966  Volume: 395.5
  Hydrophobic surface: 609.808  Hydrophilic surface: 123.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.