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COMGENEX-ZINC04892835

 MMsINC code: MMs01166454
Type: Neutral
Formula: C22H31NO5S
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2OC)C1C1CCCCC1)C(OC(C)C)=O
InChI:   InChI=1/C22H31NO5S/c1-14(2)28-22(25)18-13-29-21(15-8-6-5-7-9-15)23(18)20(24)17-11-10-16(26-3)12-19(17)27-4/h10-12,14-15,18,21H,5-9,13H2,1-4H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.558 g/mol  logS: -5.78419  SlogP: 4.1194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135087  Sterimol/B1: 3.63051  Sterimol/B2: 4.57514  Sterimol/B3: 4.74093
  Sterimol/B4: 7.2177  Sterimol/L: 16.6104 
 
 Surface and Volume Properties
  Accessible surface: 648.137  Positive charged surface: 489.151  Negative charged surface: 158.985  Volume: 400.375
  Hydrophobic surface: 532.542  Hydrophilic surface: 115.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.