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CHEMBRIDGE-ZINC01054411

MMsINC code: MMs00654068

Type: Neutral
Formula: C18H21NO3S
SMILES:   s1c2CCCCc2cc1C(=O)NCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H21NO3S/c1-21-14-8-7-12(9-15(14)22-2)11-19-18(20)17-10-13-5-3-4-6-16(13)23-17/h7-10H,3-6,11H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -4.29515  SlogP: 3.84044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950912  Sterimol/B1: 2.24118  Sterimol/B2: 4.24711  Sterimol/B3: 4.60738
  Sterimol/B4: 6.95453  Sterimol/L: 18.055 
 
 Surface and Volume Properties
  Accessible surface: 608.064  Positive charged surface: 443.139  Negative charged surface: 164.925  Volume: 316.875
  Hydrophobic surface: 539.482  Hydrophilic surface: 68.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.