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ENAMINE-ZINC00627808

 MMsINC code: MMs01234176
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C=C(c2cc1CC)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO6S/c1-5-7-20(25-32(28,29)18-10-8-15(3)9-11-18)24(27)31-21-14-22-19(13-17(21)6-2)16(4)12-23(26)30-22/h8-14,20,25H,5-7H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.27369  SlogP: 3.93229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671492  Sterimol/B1: 2.25453  Sterimol/B2: 3.07566  Sterimol/B3: 6.18497
  Sterimol/B4: 9.76819  Sterimol/L: 19.254 
 
 Surface and Volume Properties
  Accessible surface: 729.065  Positive charged surface: 416.616  Negative charged surface: 312.449  Volume: 427.125
  Hydrophobic surface: 524.299  Hydrophilic surface: 204.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.