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PUBCHEM-ZINC01851718

 MMsINC code: MMs02825968
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4828 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: 0.088142  Sterimol/B1: 2.42978  Sterimol/B2: 3.34679  Sterimol/B3: 4.42748
  Sterimol/B4: 6.89262  Sterimol/L: 16.7598 
 
 Surface and Volume Properties
  Accessible surface: 596.563  Positive charged surface: 340.543  Negative charged surface: 256.02  Volume: 329.25
  Hydrophobic surface: 435.097  Hydrophilic surface: 161.466
 
 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.