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PUBCHEM-ZINC03760575

 MMsINC code: MMs03073244
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1cc(c2c1cccc2)C(N1CCC(CC1)C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H25NO3S/c1-2-27-18-7-5-6-17(14-18)22(24-12-10-16(11-13-24)23(25)26)20-15-28-21-9-4-3-8-19(20)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)=81.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.20695  SlogP: 5.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108031  Sterimol/B1: 2.43882  Sterimol/B2: 2.58492  Sterimol/B3: 5.30388
  Sterimol/B4: 10.0093  Sterimol/L: 17.3198 
 
 Surface and Volume Properties
  Accessible surface: 657.329  Positive charged surface: 403.953  Negative charged surface: 248.761  Volume: 378.875
  Hydrophobic surface: 535.716  Hydrophilic surface: 121.613
 
 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.