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ENAMINE-ZINC03221611

 MMsINC code: MMs01313749
Type: Neutral
Formula: C23H23NO2S
SMILES:   s1cc(c2CCC(Cc12)C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C23H23NO2S/c1-16-7-12-20-21(15-27-22(20)13-16)23(25)24-18-8-10-19(11-9-18)26-14-17-5-3-2-4-6-17/h2-6,8-11,15-16H,7,12-14H2,1H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.508 g/mol  logS: -6.43093  SlogP: 5.97054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235821  Sterimol/B1: 2.54191  Sterimol/B2: 3.33788  Sterimol/B3: 3.54663
  Sterimol/B4: 7.117  Sterimol/L: 21.6507 
 
 Surface and Volume Properties
  Accessible surface: 674.351  Positive charged surface: 398.963  Negative charged surface: 275.388  Volume: 369
  Hydrophobic surface: 616.349  Hydrophilic surface: 58.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.