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PUBCHEM-ZINC06657220

 MMsINC code: MMs03836971
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1cc(c2c1cccc2)C(N1CCCCC1C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H25NO3S/c1-2-27-17-9-7-8-16(14-17)22(24-13-6-5-11-20(24)23(25)26)19-15-28-21-12-4-3-10-18(19)21/h3-4,7-10,12,14-15,20,22H,2,5-6,11,13H2,1H3,(H,25,26)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.533 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: 0.189679  Sterimol/B1: 2.61259  Sterimol/B2: 6.11968  Sterimol/B3: 6.95071
  Sterimol/B4: 7.09635  Sterimol/L: 14.709 
 
 Surface and Volume Properties
  Accessible surface: 635.452  Positive charged surface: 401.189  Negative charged surface: 232.756  Volume: 379.125
  Hydrophobic surface: 545.293  Hydrophilic surface: 90.159
 
 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


MMs03836972
PUBCHEM-ZINC06657220