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ASINEX-ZINC00614645

MMsINC code: MMs00141092

Type: Neutral
Formula: C14H13N3OS2
SMILES:   S1CCN=C1SCC(=O)Nc1c2c(ncc1)cccc2
InChI:   InChI=1/C14H13N3OS2/c18-13(9-20-14-16-7-8-19-14)17-12-5-6-15-11-4-2-1-3-10(11)12/h1-6H,7-9H2,(H,15,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.41 g/mol  logS: -4.84615  SlogP: 3.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113613  Sterimol/B1: 2.55834  Sterimol/B2: 2.79512  Sterimol/B3: 3.00217
  Sterimol/B4: 7.42487  Sterimol/L: 17.1152 
 
 Surface and Volume Properties
  Accessible surface: 528.529  Positive charged surface: 324.088  Negative charged surface: 199.262  Volume: 269.5
  Hydrophobic surface: 376.452  Hydrophilic surface: 152.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.