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ASINEX-ZINC00868240

 MMsINC code: MMs00200562
Type: Neutral
Formula: C20H16N4O3S
SMILES:   S(CC(=O)N\N=C\c1c2c(n(c1)C(=O)C)cccc2)c1oc2c(n1)cccc2
InChI:   InChI=1/C20H16N4O3S/c1-13(25)24-11-14(15-6-2-4-8-17(15)24)10-21-23-19(26)12-28-20-22-16-7-3-5-9-18(16)27-20/h2-11H,12H2,1H3,(H,23,26)/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.439 g/mol  logS: -6.39632  SlogP: 3.685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00202782  Sterimol/B1: 1.969  Sterimol/B2: 2.37464  Sterimol/B3: 2.37606
  Sterimol/B4: 8.40781  Sterimol/L: 21.8117 
 
 Surface and Volume Properties
  Accessible surface: 675.833  Positive charged surface: 364.808  Negative charged surface: 306.012  Volume: 355.125
  Hydrophobic surface: 460.64  Hydrophilic surface: 215.193
 
 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.