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IBS-ZINC02093140

 MMsINC code: MMs01782821
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2CCC)c1C)=O)c1ccccc1)c1ccc(
cc1)C
InChI:   InChI=1/C28H27NO6S/c1-4-8-21-17-25(30)35-27-19(3)24(16-15-23(21)27)34-28(31)26(20-9-6-5-7-10-20)29-36(32,33)22-13-11-18(2)12-14-22/h5-7,9-17,26,29H,4,8H2,1-3H3/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=103.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -8.51261  SlogP: 5.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610049  Sterimol/B1: 3.36538  Sterimol/B2: 3.57494  Sterimol/B3: 6.05151
  Sterimol/B4: 7.40404  Sterimol/L: 21.4036 
 
 Surface and Volume Properties
  Accessible surface: 760.251  Positive charged surface: 448.462  Negative charged surface: 311.789  Volume: 469.75
  Hydrophobic surface: 574.056  Hydrophilic surface: 186.195
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.