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IBS-ZINC02151963

 MMsINC code: MMs01796066
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1c2c(OC(=O)C(Cc3ccccc3)=C2C)cc(c1)C)=O)C)c1
ccc(cc1)C
InChI:   InChI=1/C28H27NO6S/c1-17-10-12-22(13-11-17)36(32,33)29-20(4)27(30)34-24-14-18(2)15-25-26(24)19(3)23(28(31)35-25)16-21-8-6-5-7-9-21/h5-15,20,29H,16H2,1-4H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=139.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -8.19389  SlogP: 4.51101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10257  Sterimol/B1: 3.88128  Sterimol/B2: 4.9075  Sterimol/B3: 6.45766
  Sterimol/B4: 6.7283  Sterimol/L: 18.7945 
 
 Surface and Volume Properties
  Accessible surface: 760.525  Positive charged surface: 413.217  Negative charged surface: 347.308  Volume: 464.125
  Hydrophobic surface: 605.879  Hydrophilic surface: 154.646
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.