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IBS-ZINC02092081

 MMsINC code: MMs01782521
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO6S/c1-4-6-17-14-23(26)31-22-15-18(10-13-20(17)22)30-24(27)21(7-5-2)25-32(28,29)19-11-8-16(3)9-12-19/h8-15,21,25H,4-7H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.62844  SlogP: 4.15012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563069  Sterimol/B1: 3.76644  Sterimol/B2: 4.12247  Sterimol/B3: 5.10512
  Sterimol/B4: 9.30568  Sterimol/L: 17.2603 
 
 Surface and Volume Properties
  Accessible surface: 738.596  Positive charged surface: 438.357  Negative charged surface: 300.24  Volume: 424.375
  Hydrophobic surface: 535.492  Hydrophilic surface: 203.104
 
 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.