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ENAMINE-ZINC02624507

 MMsINC code: MMs01257734
Type: Neutral
Formula: C23H25NO4S
SMILES:   s1c2CCC(Cc2cc1C(OCC(=O)c1cc(n(Cc2occc2)c1C)C)=O)C
InChI:   InChI=1/C23H25NO4S/c1-14-6-7-21-17(9-14)11-22(29-21)23(26)28-13-20(25)19-10-15(2)24(16(19)3)12-18-5-4-8-27-18/h4-5,8,10-11,14H,6-7,9,12-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -5.76004  SlogP: 5.23858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289979  Sterimol/B1: 2.43509  Sterimol/B2: 3.66134  Sterimol/B3: 4.67035
  Sterimol/B4: 7.12059  Sterimol/L: 21.8579 
 
 Surface and Volume Properties
  Accessible surface: 705.135  Positive charged surface: 424.259  Negative charged surface: 280.876  Volume: 393.75
  Hydrophobic surface: 593.351  Hydrophilic surface: 111.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.