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CHEMSTAR-ZINC04195851

 MMsINC code: MMs01111107
Type: Neutral
Formula: C23H22N2O5S
SMILES:   s1c(-c2ccccc2)c(C)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C23H22N2O5S/c1-14-20(22(29)24-16-8-10-17(30-2)11-9-16)23(25-18(26)12-13-19(27)28)31-21(14)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -5.88768  SlogP: 4.78772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436585  Sterimol/B1: 3.00334  Sterimol/B2: 3.32842  Sterimol/B3: 3.71869
  Sterimol/B4: 13.096  Sterimol/L: 19.0072 
 
 Surface and Volume Properties
  Accessible surface: 726.681  Positive charged surface: 435.606  Negative charged surface: 291.075  Volume: 397.875
  Hydrophobic surface: 552.516  Hydrophilic surface: 174.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01111108
CHEMSTAR-ZINC04195851