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PUBCHEM-ZINC01945673

 MMsINC code: MMs02833782
Type: Neutral
Formula: C23H23NO3S
SMILES:   s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C23H23NO3S/c1-3-27-23(26)21-20(18-12-8-5-9-13-18)16(2)28-22(21)24-19(25)15-14-17-10-6-4-7-11-17/h4-13H,3,14-15H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -6.71198  SlogP: 5.47149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571992  Sterimol/B1: 2.50762  Sterimol/B2: 2.61496  Sterimol/B3: 5.0012
  Sterimol/B4: 10.3699  Sterimol/L: 19.9606 
 
 Surface and Volume Properties
  Accessible surface: 704.465  Positive charged surface: 417.103  Negative charged surface: 287.362  Volume: 384.625
  Hydrophobic surface: 621.396  Hydrophilic surface: 83.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.