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PUBCHEM-ZINC04883055

MMsINC code: MMs03181744

Type: Neutral
Formula: C22H32N2O4S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1cc(OC)c(OC)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H32N2O4S/c1-14(2)21(26)24-17(20(25)23-16-8-6-5-7-9-16)13-29-22(24)15-10-11-18(27-3)19(12-15)28-4/h10-12,14,16-17,22H,5-9,13H2,1-4H3,(H,23,25)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -4.60184  SlogP: 3.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266319  Sterimol/B1: 2.52056  Sterimol/B2: 3.0843  Sterimol/B3: 7.68898
  Sterimol/B4: 9.07498  Sterimol/L: 15.8065 
 
 Surface and Volume Properties
  Accessible surface: 694.97  Positive charged surface: 532.744  Negative charged surface: 162.226  Volume: 407.25
  Hydrophobic surface: 573.852  Hydrophilic surface: 121.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.