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CHEMBRIDGE-ZINC02872128

 MMsINC code: MMs00730433
Type: Neutral
Formula: C22H21NO3S
SMILES:   s1c(C)c(-c2ccccc2)c(C(OC)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C22H21NO3S/c1-15-19(17-11-7-4-8-12-17)20(22(25)26-2)21(27-15)23-18(24)14-13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -6.38477  SlogP: 5.08139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439262  Sterimol/B1: 2.4381  Sterimol/B2: 2.94455  Sterimol/B3: 4.413
  Sterimol/B4: 9.09291  Sterimol/L: 19.9808 
 
 Surface and Volume Properties
  Accessible surface: 666.328  Positive charged surface: 398.441  Negative charged surface: 267.887  Volume: 367.5
  Hydrophobic surface: 601.357  Hydrophilic surface: 64.971
 
 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.