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PUBCHEM-ZINC06275433

 MMsINC code: MMs03653453
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1c2c(CC1O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O4S/c1-15-6-8-18(9-7-15)29(27,28)24-12-10-16(11-13-24)22(26)23-21-19-5-3-2-4-17(19)14-20(21)25/h2-9,16,20-21,25H,10-14H2,1H3,(H,23,26)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.00302  SlogP: 2.26569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100719  Sterimol/B1: 2.13485  Sterimol/B2: 3.42316  Sterimol/B3: 4.50187
  Sterimol/B4: 9.37405  Sterimol/L: 14.8735 
 
 Surface and Volume Properties
  Accessible surface: 662.199  Positive charged surface: 414.827  Negative charged surface: 247.372  Volume: 388
  Hydrophobic surface: 535.263  Hydrophilic surface: 126.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.