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CHEMBRIDGE-ZINC02758473

 MMsINC code: MMs00715614
Type: Neutral
Formula: C20H21NO5S
SMILES:   s1c(C)c(-c2ccc(cc2)C(C)C)c(C(OC)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C20H21NO5S/c1-11(2)13-5-7-14(8-6-13)17-12(3)27-19(18(17)20(25)26-4)21-15(22)9-10-16(23)24/h5-11H,1-4H3,(H,21,22)(H,23,24)/b10-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -6.6795  SlogP: 4.21282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425047  Sterimol/B1: 2.2835  Sterimol/B2: 3.29119  Sterimol/B3: 3.62697
  Sterimol/B4: 9.14767  Sterimol/L: 19.0923 
 
 Surface and Volume Properties
  Accessible surface: 653.158  Positive charged surface: 404.035  Negative charged surface: 249.123  Volume: 360
  Hydrophobic surface: 466.495  Hydrophilic surface: 186.663
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.