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ASINEX-ZINC01329653

 MMsINC code: MMs00236760
Type: Neutral
Formula: C22H19N5O2S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ncc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H19N5O2S/c1-14(28)24-16-7-9-17(10-8-16)25-20(29)13-30-21-11-6-15(12-23-21)22-26-18-4-2-3-5-19(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)=100.532 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: 0.00773481  Sterimol/B1: 2.43935  Sterimol/B2: 3.77886  Sterimol/B3: 4.14747
  Sterimol/B4: 5.30972  Sterimol/L: 25.4838 
 
 Surface and Volume Properties
  Accessible surface: 716.966  Positive charged surface: 428.677  Negative charged surface: 288.288  Volume: 385.25
  Hydrophobic surface: 543.256  Hydrophilic surface: 173.71
 
 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.