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IBS-ZINC02092913

 MMsINC code: MMs01782757
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1c2c(OC(=O)C=C2CCCC)cc(c1)C)=O)C)c1ccc(cc1)
C
InChI:   InChI=1/C24H27NO6S/c1-5-6-7-18-14-22(26)30-20-12-16(3)13-21(23(18)20)31-24(27)17(4)25-32(28,29)19-10-8-15(2)9-11-19/h8-14,17,25H,5-7H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.90059  SlogP: 4.06844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112491  Sterimol/B1: 2.2828  Sterimol/B2: 2.33034  Sterimol/B3: 7.13539
  Sterimol/B4: 9.80752  Sterimol/L: 18.044 
 
 Surface and Volume Properties
  Accessible surface: 711.673  Positive charged surface: 397.715  Negative charged surface: 313.958  Volume: 421.75
  Hydrophobic surface: 511.589  Hydrophilic surface: 200.084
 
 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.