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ASINEX-ZINC00871012

MMsINC code: MMs00201790

Type: Neutral
Formula: C19H17N3O3S
SMILES:   S(CC(=O)N\N=C\c1ccc(O)cc1O)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C19H17N3O3S/c1-12-8-19(21-16-5-3-2-4-15(12)16)26-11-18(25)22-20-10-13-6-7-14(23)9-17(13)24/h2-10,23-24H,11H2,1H3,(H,22,25)/b20-10+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -5.23581  SlogP: 3.19682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330686  Sterimol/B1: 2.4204  Sterimol/B2: 2.42304  Sterimol/B3: 2.51484
  Sterimol/B4: 7.61312  Sterimol/L: 20.7891 
 
 Surface and Volume Properties
  Accessible surface: 642.275  Positive charged surface: 379.328  Negative charged surface: 257.637  Volume: 336.875
  Hydrophobic surface: 427.196  Hydrophilic surface: 215.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.