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ASINEX-ZINC00915292

 MMsINC code: MMs00218055
Type: Neutral
Formula: C22H21N5O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1CCc1ccccc1)-c1ccncc1
InChI:   InChI=1/C22H21N5O2S/c28-20(24-15-19-7-4-14-29-19)16-30-22-26-25-21(18-8-11-23-12-9-18)27(22)13-10-17-5-2-1-3-6-17/h1-9,11-12,14H,10,13,15-16H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.509 g/mol  logS: -6.44946  SlogP: 4.11707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175799  Sterimol/B1: 2.58885  Sterimol/B2: 3.19208  Sterimol/B3: 3.58851
  Sterimol/B4: 11.3765  Sterimol/L: 19.8791 
 
 Surface and Volume Properties
  Accessible surface: 715.12  Positive charged surface: 416.066  Negative charged surface: 299.054  Volume: 394.5
  Hydrophobic surface: 567.776  Hydrophilic surface: 147.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.