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PUBCHEM-ZINC03758996

 MMsINC code: MMs03072750
Type: Neutral
Formula: C23H25NO3S
SMILES:   s1cc(c2c1cccc2)C(N1CCC(CC1)C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C23H25NO3S/c1-2-27-20-9-5-3-8-18(20)22(24-13-11-16(12-14-24)23(25)26)19-15-28-21-10-6-4-7-17(19)21/h3-10,15-16,22H,2,11-14H2,1H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2241 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: 0.302334  Sterimol/B1: 2.14439  Sterimol/B2: 4.35555  Sterimol/B3: 6.75948
  Sterimol/B4: 7.3529  Sterimol/L: 15.5418 
 
 Surface and Volume Properties
  Accessible surface: 615.52  Positive charged surface: 369.855  Negative charged surface: 241.983  Volume: 382.625
  Hydrophobic surface: 504.157  Hydrophilic surface: 111.363
 
 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.