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IBS-ZINC02265491

 MMsINC code: MMs01818811
Type: Neutral
Formula: C26H29NO6S
SMILES:   S(=O)(=O)(NCCCCCC(Oc1cc(cc2OC(=O)C3=C(c12)CCC3)C)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H29NO6S/c1-17-10-12-19(13-11-17)34(30,31)27-14-5-3-4-9-24(28)32-22-15-18(2)16-23-25(22)20-7-6-8-21(20)26(29)33-23/h10-13,15-16,27H,3-9,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -6.94508  SlogP: 4.60424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413248  Sterimol/B1: 2.7432  Sterimol/B2: 3.86425  Sterimol/B3: 5.5519
  Sterimol/B4: 7.82242  Sterimol/L: 21.5175 
 
 Surface and Volume Properties
  Accessible surface: 803.759  Positive charged surface: 493.126  Negative charged surface: 310.633  Volume: 450.25
  Hydrophobic surface: 633.367  Hydrophilic surface: 170.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.