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CHEMDIV-ZINC06766705

 MMsINC code: MMs01016774
Type: Neutral
Formula: C21H18N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18N2O3S/c24-21(22-18-7-3-1-4-8-18)17-11-12-20-16(15-17)13-14-23(20)27(25,26)19-9-5-2-6-10-19/h1-12,15H,13-14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -5.27616  SlogP: 3.69027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045116  Sterimol/B1: 2.90111  Sterimol/B2: 4.57554  Sterimol/B3: 4.81259
  Sterimol/B4: 6.32369  Sterimol/L: 18.5453 
 
 Surface and Volume Properties
  Accessible surface: 617.23  Positive charged surface: 329.087  Negative charged surface: 288.143  Volume: 346.625
  Hydrophobic surface: 525.127  Hydrophilic surface: 92.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.