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CHEMBRIDGE-ZINC02760853

 MMsINC code: MMs00715663
Type: Neutral
Formula: C23H25NO5S
SMILES:   s1cc(-c2ccc(cc2)C2CCCCC2)c(C(OCC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C23H25NO5S/c1-2-29-23(28)21-18(14-30-22(21)24-19(25)12-13-20(26)27)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-15H,2-7H2,1H3,(H,24,25)(H,26,27)/b13-12+

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Potential Energy
Epot(MMFF94)=67.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.521 g/mol  logS: -8.13694  SlogP: 5.2188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390013  Sterimol/B1: 2.48092  Sterimol/B2: 2.70858  Sterimol/B3: 4.57521
  Sterimol/B4: 9.16513  Sterimol/L: 22.178 
 
 Surface and Volume Properties
  Accessible surface: 730.28  Positive charged surface: 441.435  Negative charged surface: 288.845  Volume: 403.25
  Hydrophobic surface: 540.399  Hydrophilic surface: 189.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00715665
CHEMBRIDGE-ZINC02760853


MMs00715664
CHEMBRIDGE-ZINC02760853