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PUBCHEM-ZINC01059165

 MMsINC code: MMs02762328
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H24N2O3S/c23-20(21-14-13-17-8-3-1-4-9-17)18-10-7-15-22(16-18)26(24,25)19-11-5-2-6-12-19/h1-6,8-9,11-12,18H,7,10,13-16H2,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -3.60924  SlogP: 2.44617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462859  Sterimol/B1: 3.50524  Sterimol/B2: 3.95327  Sterimol/B3: 4.64719
  Sterimol/B4: 6.6875  Sterimol/L: 19.8655 
 
 Surface and Volume Properties
  Accessible surface: 644.738  Positive charged surface: 384.907  Negative charged surface: 259.831  Volume: 356.125
  Hydrophobic surface: 553.739  Hydrophilic surface: 90.999
 
 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.