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PUBCHEM-ZINC01661670

 MMsINC code: MMs02818277
Type: Neutral
Formula: C24H28N2O6S
SMILES:   S(Oc1cc2c(n(C)c(CN3CCOCC3)c2C(OCC)=O)cc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O6S/c1-4-31-24(27)23-20-15-18(32-33(28,29)19-8-5-17(2)6-9-19)7-10-21(20)25(3)22(23)16-26-11-13-30-14-12-26/h5-10,15H,4,11-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.562 g/mol  logS: -5.16483  SlogP: 3.88892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117541  Sterimol/B1: 2.35675  Sterimol/B2: 2.89521  Sterimol/B3: 5.43697
  Sterimol/B4: 8.77339  Sterimol/L: 17.4821 
 
 Surface and Volume Properties
  Accessible surface: 724.877  Positive charged surface: 473.359  Negative charged surface: 246.948  Volume: 431.375
  Hydrophobic surface: 580.718  Hydrophilic surface: 144.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02818278
PUBCHEM-ZINC01661670