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ASINEX-ZINC00871038

 MMsINC code: MMs00201800
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(CC(=O)N\N=C\c1cc(OC)c(O)cc1)c1nc2c(cccc2C)c(c1)C
InChI:   InChI=1/C21H21N3O3S/c1-13-5-4-6-16-14(2)9-20(23-21(13)16)28-12-19(26)24-22-11-15-7-8-17(25)18(10-15)27-3/h4-11,25H,12H2,1-3H3,(H,24,26)/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.80861  SlogP: 3.80824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00414894  Sterimol/B1: 2.42763  Sterimol/B2: 2.48401  Sterimol/B3: 2.51223
  Sterimol/B4: 7.54944  Sterimol/L: 20.5638 
 
 Surface and Volume Properties
  Accessible surface: 696.73  Positive charged surface: 437.419  Negative charged surface: 254  Volume: 373.875
  Hydrophobic surface: 504.48  Hydrophilic surface: 192.25
 
 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.