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CHEMBRIDGE-ZINC00442868

 MMsINC code: MMs00616594
Type: Neutral
Formula: C15H12N2OS2
SMILES:   s1c2c(nc1SC\C(=N\O)\c1ccccc1)cccc2
InChI:   InChI=1/C15H12N2OS2/c18-17-13(11-6-2-1-3-7-11)10-19-15-16-12-8-4-5-9-14(12)20-15/h1-9,18H,10H2/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -5.6076  SlogP: 4.2669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00307054  Sterimol/B1: 2.16425  Sterimol/B2: 2.58007  Sterimol/B3: 3.07368
  Sterimol/B4: 7.01568  Sterimol/L: 17.2122 
 
 Surface and Volume Properties
  Accessible surface: 524.048  Positive charged surface: 272.754  Negative charged surface: 251.295  Volume: 269.5
  Hydrophobic surface: 401.312  Hydrophilic surface: 122.736
 
 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.