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CHEMDIV-ZINC04540058

 MMsINC code: MMs00936713
Type: Neutral
Formula: C22H23NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C1OC(=O)c2cc(ccc2C1)C
InChI:   InChI=1/C22H23NO5S/c1-3-27-22(26)18-14-6-4-5-7-17(14)29-20(18)23-19(24)16-11-13-9-8-12(2)10-15(13)21(25)28-16/h8-10,16H,3-7,11H2,1-2H3,(H,23,24)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -6.18359  SlogP: 3.83213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305557  Sterimol/B1: 2.47478  Sterimol/B2: 2.85064  Sterimol/B3: 4.36678
  Sterimol/B4: 9.7765  Sterimol/L: 19.0984 
 
 Surface and Volume Properties
  Accessible surface: 688.763  Positive charged surface: 431.881  Negative charged surface: 256.882  Volume: 379
  Hydrophobic surface: 545.616  Hydrophilic surface: 143.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.