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IBS-ZINC02092136

 MMsINC code: MMs01782537
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1ccc2c(OC(=O)C=C2CC)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO6S/c1-5-7-8-21(26-33(29,30)19-11-9-16(3)10-12-19)25(28)31-22-14-13-20-18(6-2)15-23(27)32-24(20)17(22)4/h9-15,21,26H,5-8H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.78891  SlogP: 4.45854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582948  Sterimol/B1: 2.50185  Sterimol/B2: 2.90067  Sterimol/B3: 6.18565
  Sterimol/B4: 9.30136  Sterimol/L: 19.3752 
 
 Surface and Volume Properties
  Accessible surface: 744.773  Positive charged surface: 446.436  Negative charged surface: 298.337  Volume: 441.875
  Hydrophobic surface: 554.194  Hydrophilic surface: 190.579
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.