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ASINEX-ZINC00871008

 MMsINC code: MMs00201788
Type: Neutral
Formula: C19H17N3O3S
SMILES:   S(CC(=O)N\N=C\c1cc(O)c(O)cc1)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C19H17N3O3S/c1-12-8-19(21-15-5-3-2-4-14(12)15)26-11-18(25)22-20-10-13-6-7-16(23)17(24)9-13/h2-10,23-24H,11H2,1H3,(H,22,25)/b20-10+

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Potential Energy
Epot(MMFF94)=105.226 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: 0.00301305  Sterimol/B1: 2.2863  Sterimol/B2: 2.41921  Sterimol/B3: 2.50659
  Sterimol/B4: 7.59075  Sterimol/L: 20.7038 
 
 Surface and Volume Properties
  Accessible surface: 649.268  Positive charged surface: 377.303  Negative charged surface: 266.655  Volume: 336.25
  Hydrophobic surface: 416.905  Hydrophilic surface: 232.363
 
 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.