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CHEMSTAR-ZINC00722408

 MMsINC code: MMs01076348
Type: Neutral
Formula: C22H26N2O5S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OCC)cc2)c1NC(=O)CCC(O)=O)C
InChI:   InChI=1/C22H26N2O5S/c1-3-29-15-7-5-14(6-8-15)23-21(28)20-16-9-4-13(2)12-17(16)30-22(20)24-18(25)10-11-19(26)27/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -5.26327  SlogP: 4.32714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438239  Sterimol/B1: 2.72924  Sterimol/B2: 4.35783  Sterimol/B3: 4.75741
  Sterimol/B4: 11.8481  Sterimol/L: 18.6291 
 
 Surface and Volume Properties
  Accessible surface: 738.575  Positive charged surface: 487.916  Negative charged surface: 250.66  Volume: 398.75
  Hydrophobic surface: 522.377  Hydrophilic surface: 216.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01076349
CHEMSTAR-ZINC00722408