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CHEMDIV-ZINC04880034

 MMsINC code: MMs00960058
Type: Neutral
Formula: C21H19N3O4S
SMILES:   S(=O)(=O)(N1CC(=O)N(CCc2ccccc2)C(=O)C1)c1c2ncccc2ccc1
InChI:   InChI=1/C21H19N3O4S/c25-19-14-23(15-20(26)24(19)13-11-16-6-2-1-3-7-16)29(27,28)18-10-4-8-17-9-5-12-22-21(17)18/h1-10,12H,11,13-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.466 g/mol  logS: -4.31908  SlogP: 1.83697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301283  Sterimol/B1: 3.27124  Sterimol/B2: 4.16141  Sterimol/B3: 4.74329
  Sterimol/B4: 4.85084  Sterimol/L: 19.258 
 
 Surface and Volume Properties
  Accessible surface: 636.017  Positive charged surface: 348.685  Negative charged surface: 281.076  Volume: 362.875
  Hydrophobic surface: 506.971  Hydrophilic surface: 129.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.