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CHEMBRIDGE-ZINC00955538

 MMsINC code: MMs00648420
Type: Neutral
Formula: C20H15N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccccc3)c2cc1-c1ccccc1
InChI:   InChI=1/C20H15N3OS2/c24-18(23-15-9-5-2-6-10-15)12-25-19-16-11-17(14-7-3-1-4-8-14)26-20(16)22-13-21-19/h1-11,13H,12H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -8.27694  SlogP: 5.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00765794  Sterimol/B1: 2.63706  Sterimol/B2: 2.80501  Sterimol/B3: 2.88384
  Sterimol/B4: 9.15761  Sterimol/L: 20.041 
 
 Surface and Volume Properties
  Accessible surface: 640.391  Positive charged surface: 336.771  Negative charged surface: 298.005  Volume: 343.625
  Hydrophobic surface: 497.329  Hydrophilic surface: 143.062
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.