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IBS-ZINC02398200

 MMsINC code: MMs01850917
Type: Neutral
Formula: C12H9N3O2S3
SMILES:   S1CC(=O)N=C1NC(=O)CSc1sc2c(n1)cccc2
InChI:   InChI=1/C12H9N3O2S3/c16-9-5-18-11(14-9)15-10(17)6-19-12-13-7-3-1-2-4-8(7)20-12/h1-4H,5-6H2,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.421 g/mol  logS: -5.93177  SlogP: 2.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00448662  Sterimol/B1: 2.38064  Sterimol/B2: 2.38446  Sterimol/B3: 3.38962
  Sterimol/B4: 4.4761  Sterimol/L: 18.1509 
 
 Surface and Volume Properties
  Accessible surface: 531.154  Positive charged surface: 255.763  Negative charged surface: 275.391  Volume: 262
  Hydrophobic surface: 284.007  Hydrophilic surface: 247.147
 
 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.