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PUBCHEM-ZINC06892378

 MMsINC code: MMs03893270
Type: Neutral
Formula: C22H27NO4S
SMILES:   S1CC(NC1c1cc(OCC)c(OCc2c(cc(cc2C)C)C)cc1)C(O)=O
InChI:   InChI=1/C22H27NO4S/c1-5-26-20-10-16(21-23-18(12-28-21)22(24)25)6-7-19(20)27-11-17-14(3)8-13(2)9-15(17)4/h6-10,18,21,23H,5,11-12H2,1-4H3,(H,24,25)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -5.7603  SlogP: 4.73966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886227  Sterimol/B1: 2.4413  Sterimol/B2: 4.58988  Sterimol/B3: 4.92225
  Sterimol/B4: 10.0086  Sterimol/L: 19.0005 
 
 Surface and Volume Properties
  Accessible surface: 711.679  Positive charged surface: 448.793  Negative charged surface: 262.885  Volume: 389
  Hydrophobic surface: 526.915  Hydrophilic surface: 184.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03893271
PUBCHEM-ZINC06892378