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PUBCHEM-ZINC06351423

 MMsINC code: MMs03681458
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1c2c(cc1C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C23H25NO3S/c1-2-27-18-12-10-16(11-13-18)22(24-14-6-5-8-19(24)23(25)26)21-15-17-7-3-4-9-20(17)28-21/h3-4,7,9-13,15,19,22H,2,5-6,8,14H2,1H3,(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)=125.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.80516  SlogP: 5.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198379  Sterimol/B1: 4.44288  Sterimol/B2: 5.27445  Sterimol/B3: 5.31991
  Sterimol/B4: 7.14463  Sterimol/L: 16.3871 
 
 Surface and Volume Properties
  Accessible surface: 656.198  Positive charged surface: 409.836  Negative charged surface: 241.772  Volume: 380.125
  Hydrophobic surface: 547.292  Hydrophilic surface: 108.906
 
 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.