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IBS-ZINC01901456

 MMsINC code: MMs01780271
Type: Neutral
Formula: C34H31NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1ccc2c(OC(=O)C(Cc3ccccc3)=C2C)c1C
)=O)c1ccc(cc1)C
InChI:   InChI=1/C34H31NO6S/c1-22-14-16-27(17-15-22)42(38,39)35-30(21-26-12-8-5-9-13-26)34(37)40-31-19-18-28-23(2)29(20-25-10-6-4-7-11-25)33(36)41-32(28)24(31)3/h4-19,30,35H,20-21H2,1-3H3/t30-/m0/s1

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Potential Energy
Epot(MMFF94)=177.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.689 g/mol  logS: -9.3826  SlogP: 5.73378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573305  Sterimol/B1: 2.18605  Sterimol/B2: 3.66075  Sterimol/B3: 5.5123
  Sterimol/B4: 11.058  Sterimol/L: 20.862 
 
 Surface and Volume Properties
  Accessible surface: 873.054  Positive charged surface: 481.332  Negative charged surface: 391.722  Volume: 542.5
  Hydrophobic surface: 760.858  Hydrophilic surface: 112.196
 
 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.