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PUBCHEM-ZINC00986069

 MMsINC code: MMs02749908
Type: Neutral
Formula: C23H21N3O2S2
SMILES:   s1cc(nc1Nc1ccc(cc1)C)-c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C23H21N3O2S2/c1-16-3-9-19(10-4-16)24-23-25-22(15-29-23)18-7-11-20(12-8-18)26-30(27,28)21-13-5-17(2)6-14-21/h3-15,26H,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.572 g/mol  logS: -7.48143  SlogP: 5.97134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057252  Sterimol/B1: 3.38765  Sterimol/B2: 4.52341  Sterimol/B3: 4.81993
  Sterimol/B4: 5.72647  Sterimol/L: 20.0508 
 
 Surface and Volume Properties
  Accessible surface: 712.773  Positive charged surface: 381.321  Negative charged surface: 331.452  Volume: 399.375
  Hydrophobic surface: 590.352  Hydrophilic surface: 122.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.