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ASINEX-ZINC01329533

 MMsINC code: MMs00236697
Type: Neutral
Formula: C22H19N5O2S
SMILES:   S(CC(=O)Nc1cc(NC(=O)C)ccc1)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H19N5O2S/c1-14(28)24-15-6-4-7-16(12-15)25-20(29)13-30-22-17(8-5-11-23-22)21-26-18-9-2-3-10-19(18)27-21/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)=115.454 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: 0.0132652  Sterimol/B1: 2.5379  Sterimol/B2: 3.92742  Sterimol/B3: 6.50461
  Sterimol/B4: 6.85969  Sterimol/L: 21.2373 
 
 Surface and Volume Properties
  Accessible surface: 712.082  Positive charged surface: 444.74  Negative charged surface: 267.342  Volume: 384.375
  Hydrophobic surface: 562.671  Hydrophilic surface: 149.411
 
 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.