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CHEMDIV-ZINC00259935

MMsINC code: MMs00847230

Type: Neutral
Formula: C18H19NO3S
SMILES:   S(c1ccc(cc1NC(=O)CCC)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H19NO3S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)23-14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -5.5999  SlogP: 4.58302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444783  Sterimol/B1: 2.38896  Sterimol/B2: 3.43821  Sterimol/B3: 3.91846
  Sterimol/B4: 9.62991  Sterimol/L: 17.7876 
 
 Surface and Volume Properties
  Accessible surface: 600.869  Positive charged surface: 367.405  Negative charged surface: 233.464  Volume: 315.875
  Hydrophobic surface: 418.341  Hydrophilic surface: 182.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00847231
CHEMDIV-ZINC00259935