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IBS-ZINC02095551

 MMsINC code: MMs01783460
Type: Neutral
Formula: C28H26ClNO6S
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C
)C(CC)C
InChI:   InChI=1/C28H26ClNO6S/c1-4-18(3)27(30-37(33,34)20-12-10-17(2)11-13-20)28(32)36-25-16-24-22(14-23(25)29)21(15-26(31)35-24)19-8-6-5-7-9-19/h5-16,18,27,30H,4H2,1-3H3/t18-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=120.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.036 g/mol  logS: -8.98115  SlogP: 5.11501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828649  Sterimol/B1: 2.26387  Sterimol/B2: 4.06383  Sterimol/B3: 4.47437
  Sterimol/B4: 12.6482  Sterimol/L: 16.6385 
 
 Surface and Volume Properties
  Accessible surface: 789.537  Positive charged surface: 404.278  Negative charged surface: 385.259  Volume: 479.375
  Hydrophobic surface: 597.876  Hydrophilic surface: 191.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.