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ASINEX-ZINC04160496

 MMsINC code: MMs00311963
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)Cc1cccnc1)NC
InChI:   InChI=1/C20H20N4O3S/c1-21-20(28)24(11-13-3-2-4-22-10-13)12-15-7-14-8-17-18(27-6-5-26-17)9-16(14)23-19(15)25/h2-4,7-10H,5-6,11-12H2,1H3,(H,21,28)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.34552  SlogP: 2.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486672  Sterimol/B1: 2.24105  Sterimol/B2: 3.37579  Sterimol/B3: 4.30773
  Sterimol/B4: 9.3614  Sterimol/L: 17.6583 
 
 Surface and Volume Properties
  Accessible surface: 619.643  Positive charged surface: 447.811  Negative charged surface: 171.832  Volume: 359.625
  Hydrophobic surface: 469.922  Hydrophilic surface: 149.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.