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PUBCHEM-ZINC01851717

 MMsINC code: MMs02825967
Type: Neutral
Formula: C20H19NO3S
SMILES:   S1C(Cc2cc3CCC(Oc3cc2)Cc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -5.44186  SlogP: 3.51691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440041  Sterimol/B1: 2.5767  Sterimol/B2: 3.05806  Sterimol/B3: 3.81141
  Sterimol/B4: 6.54855  Sterimol/L: 17.5698 
 
 Surface and Volume Properties
  Accessible surface: 595.021  Positive charged surface: 339.399  Negative charged surface: 255.621  Volume: 329.375
  Hydrophobic surface: 432.202  Hydrophilic surface: 162.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.