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ASINEX-ZINC00706221

MMsINC code: MMs00149572

Type: Neutral
Formula: C17H13N3O3S2
SMILES:   s1c2c(nc1SCC(=O)N\N=C\c1ccc(cc1)C(O)=O)cccc2
InChI:   InChI=1/C17H13N3O3S2/c21-15(10-24-17-19-13-3-1-2-4-14(13)25-17)20-18-9-11-5-7-12(8-6-11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/b18-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -5.84224  SlogP: 3.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0010895  Sterimol/B1: 2.37457  Sterimol/B2: 2.37553  Sterimol/B3: 3.42232
  Sterimol/B4: 4.63038  Sterimol/L: 22.5698 
 
 Surface and Volume Properties
  Accessible surface: 634.815  Positive charged surface: 327.031  Negative charged surface: 307.784  Volume: 322.875
  Hydrophobic surface: 380.379  Hydrophilic surface: 254.436
 
 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


MMs00149573
ASINEX-ZINC00706221