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NANOSIN-ZINC01509517

 MMsINC code: MMs02196306
Type: Neutral
Formula: C20H17NO2S2
SMILES:   S(\C(=N\S(=O)(=O)c1ccc(cc1)C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H17NO2S2/c1-16-12-14-19(15-13-16)25(22,23)21-20(17-8-4-2-5-9-17)24-18-10-6-3-7-11-18/h2-15H,1H3/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -7.17713  SlogP: 4.92282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150836  Sterimol/B1: 2.54744  Sterimol/B2: 3.54407  Sterimol/B3: 3.99097
  Sterimol/B4: 8.27206  Sterimol/L: 15.0616 
 
 Surface and Volume Properties
  Accessible surface: 604.006  Positive charged surface: 322.01  Negative charged surface: 281.996  Volume: 340.875
  Hydrophobic surface: 536.704  Hydrophilic surface: 67.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.