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ASINEX-ZINC01329768

 MMsINC code: MMs00236829
Type: Neutral
Formula: C22H19N5O2S
SMILES:   S(CC(=O)Nc1cc(NC(=O)C)ccc1)c1ncc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H19N5O2S/c1-14(28)24-16-5-4-6-17(11-16)25-20(29)13-30-21-10-9-15(12-23-21)22-26-18-7-2-3-8-19(18)27-22/h2-12H,13H2,1H3,(H,24,28)(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.493 g/mol  logS: -6.77064  SlogP: 4.3141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00632701  Sterimol/B1: 2.42969  Sterimol/B2: 2.56022  Sterimol/B3: 3.17009
  Sterimol/B4: 7.57955  Sterimol/L: 24.8341 
 
 Surface and Volume Properties
  Accessible surface: 719.975  Positive charged surface: 431.37  Negative charged surface: 288.605  Volume: 383.875
  Hydrophobic surface: 546.803  Hydrophilic surface: 173.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.