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IBS-ZINC02091950

 MMsINC code: MMs01782482
Type: Neutral
Formula: C26H31NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1c2c(OC(=O)C=C2CCCC)cc(c1)C)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H31NO6S/c1-5-7-9-19-16-24(28)32-22-14-18(4)15-23(25(19)22)33-26(29)21(8-6-2)27-34(30,31)20-12-10-17(3)11-13-20/h10-16,21,27H,5-9H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.601 g/mol  logS: -8.61758  SlogP: 4.84864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141955  Sterimol/B1: 2.09492  Sterimol/B2: 2.45089  Sterimol/B3: 8.03519
  Sterimol/B4: 8.35507  Sterimol/L: 17.3451 
 
 Surface and Volume Properties
  Accessible surface: 720.232  Positive charged surface: 420.969  Negative charged surface: 299.263  Volume: 457.125
  Hydrophobic surface: 521.517  Hydrophilic surface: 198.715
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.