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ASINEX-ZINC04169302

MMsINC code: MMs00314131

Type: Neutral
Formula: C20H23N5O2S
SMILES:   S(CC(=O)Nc1ccccc1CC)c1nnc(n1CCOC)-c1ccncc1
InChI:   InChI=1/C20H23N5O2S/c1-3-15-6-4-5-7-17(15)22-18(26)14-28-20-24-23-19(25(20)12-13-27-2)16-8-10-21-11-9-16/h4-11H,3,12-14H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -5.74281  SlogP: 3.54607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178272  Sterimol/B1: 2.15607  Sterimol/B2: 3.22467  Sterimol/B3: 4.11613
  Sterimol/B4: 8.89307  Sterimol/L: 19.1819 
 
 Surface and Volume Properties
  Accessible surface: 688.204  Positive charged surface: 474.154  Negative charged surface: 214.049  Volume: 379.125
  Hydrophobic surface: 548.421  Hydrophilic surface: 139.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.