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PUBCHEM-ZINC06351388

 MMsINC code: MMs03681424
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)=121.459 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: 0.138496  Sterimol/B1: 3.99778  Sterimol/B2: 4.30209  Sterimol/B3: 4.75197
  Sterimol/B4: 8.76001  Sterimol/L: 15.8621 
 
 Surface and Volume Properties
  Accessible surface: 643.528  Positive charged surface: 420.553  Negative charged surface: 219.638  Volume: 379.125
  Hydrophobic surface: 556.541  Hydrophilic surface: 86.987
 
 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.