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PUBCHEM-ZINC06168004

 MMsINC code: MMs03576555
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1cc(c2c1cccc2)C(N1CCCCC1C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C23H25NO3S/c1-2-27-20-12-5-3-10-17(20)22(24-14-8-7-11-19(24)23(25)26)18-15-28-21-13-6-4-9-16(18)21/h3-6,9-10,12-13,15,19,22H,2,7-8,11,14H2,1H3,(H,25,26)/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.65224  SlogP: 5.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372444  Sterimol/B1: 2.28293  Sterimol/B2: 3.7259  Sterimol/B3: 7.00201
  Sterimol/B4: 8.36526  Sterimol/L: 13.389 
 
 Surface and Volume Properties
  Accessible surface: 607.71  Positive charged surface: 361.298  Negative charged surface: 243.691  Volume: 379.5
  Hydrophobic surface: 532.644  Hydrophilic surface: 75.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.