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OTAVA-ZINC01935709

 MMsINC code: MMs02569959
Type: Neutral
Formula: C22H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCc1ccccc1)=O)C)-c1ccccc1
InChI:   InChI=1/C22H18N2O2S2/c1-15(22(25)26-12-16-8-4-2-5-9-16)28-21-19-18(17-10-6-3-7-11-17)13-27-20(19)23-14-24-21/h2-11,13-15H,12H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -8.81499  SlogP: 5.8487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628561  Sterimol/B1: 2.35153  Sterimol/B2: 4.61396  Sterimol/B3: 5.6311
  Sterimol/B4: 7.82536  Sterimol/L: 18.2599 
 
 Surface and Volume Properties
  Accessible surface: 665.345  Positive charged surface: 369.659  Negative charged surface: 290.648  Volume: 374.875
  Hydrophobic surface: 545.217  Hydrophilic surface: 120.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.