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NANOSIN-ZINC01511296

 MMsINC code: MMs02196938
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(=O)(=O)(NNC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C21H20N2O4S/c1-16-10-8-9-15-19(16)28(26,27)23-22-20(24)21(25,17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-15,23,25H,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.28372  SlogP: 2.55212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18224  Sterimol/B1: 3.01223  Sterimol/B2: 5.41367  Sterimol/B3: 5.83934
  Sterimol/B4: 6.13456  Sterimol/L: 15.0903 
 
 Surface and Volume Properties
  Accessible surface: 632.364  Positive charged surface: 321.562  Negative charged surface: 310.802  Volume: 360.75
  Hydrophobic surface: 519.51  Hydrophilic surface: 112.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.