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IBS-ZINC02149679

 MMsINC code: MMs01795668
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1ccccc1)c1ccc
(cc1)C
InChI:   InChI=1/C27H25NO6S/c1-16-10-12-21(13-11-16)35(31,32)28-24(20-8-6-5-7-9-20)27(30)33-23-15-14-22-17(2)18(3)26(29)34-25(22)19(23)4/h5-15,24,28H,1-4H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=116.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -7.49912  SlogP: 4.73654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566898  Sterimol/B1: 3.34177  Sterimol/B2: 5.04947  Sterimol/B3: 5.47812
  Sterimol/B4: 5.53743  Sterimol/L: 20.8642 
 
 Surface and Volume Properties
  Accessible surface: 737.815  Positive charged surface: 420.35  Negative charged surface: 317.465  Volume: 447.625
  Hydrophobic surface: 591.104  Hydrophilic surface: 146.711
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.