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PUBCHEM-ZINC03760573

 MMsINC code: MMs03073242
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1c2c(cc1C(N1CCC(CC1)C(O)=O)c1cc(OCC)ccc1)cccc2
InChI:   InChI=1/C23H25NO3S/c1-2-27-19-8-5-7-18(14-19)22(24-12-10-16(11-13-24)23(25)26)21-15-17-6-3-4-9-20(17)28-21/h3-9,14-16,22H,2,10-13H2,1H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.35987  SlogP: 5.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12472  Sterimol/B1: 2.75833  Sterimol/B2: 5.53902  Sterimol/B3: 6.31802
  Sterimol/B4: 8.79022  Sterimol/L: 16.5627 
 
 Surface and Volume Properties
  Accessible surface: 673.866  Positive charged surface: 433.247  Negative charged surface: 235.685  Volume: 381.125
  Hydrophobic surface: 551.504  Hydrophilic surface: 122.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.