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IBS-ZINC06660675

MMsINC code: MMs01961093

Type: Neutral
Formula: C14H9N3O3S2
SMILES:   S1\C(=C/c2c3nccnc3ccc2)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C14H9N3O3S2/c18-11(19)7-17-13(20)10(22-14(17)21)6-8-2-1-3-9-12(8)16-5-4-15-9/h1-6H,7H2,(H,18,19)/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.376 g/mol  logS: -3.53299  SlogP: 1.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324684  Sterimol/B1: 2.55225  Sterimol/B2: 3.01833  Sterimol/B3: 4.12078
  Sterimol/B4: 7.10381  Sterimol/L: 16.1049 
 
 Surface and Volume Properties
  Accessible surface: 515.746  Positive charged surface: 274.126  Negative charged surface: 241.62  Volume: 271.375
  Hydrophobic surface: 250.379  Hydrophilic surface: 265.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01961094
IBS-ZINC06660675