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CHEMBRIDGE-ZINC01056440

MMsINC code: MMs00654972

Type: Neutral
Formula: C18H21NO2S
SMILES:   s1c2CCCCc2cc1C(=O)NCCc1ccccc1OC
InChI:   InChI=1/C18H21NO2S/c1-21-15-8-4-2-6-13(15)10-11-19-18(20)17-12-14-7-3-5-9-16(14)22-17/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -4.30624  SlogP: 3.60791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506849  Sterimol/B1: 2.39102  Sterimol/B2: 3.89378  Sterimol/B3: 3.91266
  Sterimol/B4: 7.29809  Sterimol/L: 18.4698 
 
 Surface and Volume Properties
  Accessible surface: 594.388  Positive charged surface: 406.386  Negative charged surface: 188.002  Volume: 310.625
  Hydrophobic surface: 544.208  Hydrophilic surface: 50.18
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.