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ENAMINE-ZINC03531106

 MMsINC code: MMs01493784
Type: Neutral
Formula: C22H23NO6S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)\C(=C\c2cc(OC)ccc2)\c2ccccc2)CC1
InChI:   InChI=1/C22H23NO6S/c1-28-19-9-5-6-16(12-19)13-20(17-7-3-2-4-8-17)22(25)29-14-21(24)23-18-10-11-30(26,27)15-18/h2-9,12-13,18H,10-11,14-15H2,1H3,(H,23,24)/b20-13+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.493 g/mol  logS: -4.73465  SlogP: 2.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363313  Sterimol/B1: 3.67044  Sterimol/B2: 3.72391  Sterimol/B3: 4.0683
  Sterimol/B4: 6.54607  Sterimol/L: 21.4982 
 
 Surface and Volume Properties
  Accessible surface: 716.45  Positive charged surface: 450.687  Negative charged surface: 265.763  Volume: 388.5
  Hydrophobic surface: 551.248  Hydrophilic surface: 165.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.