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CHEMDIV-ZINC05049696

 MMsINC code: MMs00983195
Type: Neutral
Formula: C23H23NO2S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NC(CCc1ccccc1)C)cccc3C
InChI:   InChI=1/C23H23NO2S/c1-15-7-6-10-19-21(15)22-18(14-26-19)13-20(27-22)23(25)24-16(2)11-12-17-8-4-3-5-9-17/h3-10,13,16H,11-12,14H2,1-2H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.508 g/mol  logS: -6.73791  SlogP: 5.63339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615756  Sterimol/B1: 2.8163  Sterimol/B2: 3.41228  Sterimol/B3: 4.94777
  Sterimol/B4: 7.39038  Sterimol/L: 18.3573 
 
 Surface and Volume Properties
  Accessible surface: 661.035  Positive charged surface: 388.397  Negative charged surface: 272.638  Volume: 373.375
  Hydrophobic surface: 583.375  Hydrophilic surface: 77.66
 
 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.