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PUBCHEM-ZINC01115856

 MMsINC code: MMs02772891
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C(C)c2ccccc2)cc1
InChI:   InChI=1/C20H24N2O3S/c1-16(17-8-4-2-5-9-17)20(23)21-18-10-12-19(13-11-18)26(24,25)22-14-6-3-7-15-22/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.28582  SlogP: 3.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482498  Sterimol/B1: 2.23061  Sterimol/B2: 3.63603  Sterimol/B3: 4.39617
  Sterimol/B4: 6.50497  Sterimol/L: 18.8826 
 
 Surface and Volume Properties
  Accessible surface: 634.016  Positive charged surface: 394.67  Negative charged surface: 239.347  Volume: 355.5
  Hydrophobic surface: 532.821  Hydrophilic surface: 101.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.