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NCID-ZINC05810283

 MMsINC code: MMs02499942
Type: Neutral
Formula: C24H21NO8S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)c1cc(O)c(O)c(O)c1)CCc1c2c(O)c(O
)c(O)c1
InChI:   InChI=1/C24H21NO8S/c1-34-19-5-3-12-13(9-15(19)26)14(4-2-10-6-18(29)22(31)23(32)20(10)12)25-24(33)11-7-16(27)21(30)17(28)8-11/h3,5-9,14,27-32H,2,4H2,1H3,(H,25,33)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.497 g/mol  logS: -4.58711  SlogP: 2.80437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155954  Sterimol/B1: 2.56001  Sterimol/B2: 4.55032  Sterimol/B3: 4.5605
  Sterimol/B4: 11.9095  Sterimol/L: 16.3832 
 
 Surface and Volume Properties
  Accessible surface: 706.481  Positive charged surface: 402.939  Negative charged surface: 303.541  Volume: 408.625
  Hydrophobic surface: 329.048  Hydrophilic surface: 377.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.