MMsINC Database Search


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MMsINC code: MMs01424691

Type: Neutral
Formula: C₂₃H₂₁NO₆S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(OC(C(=O)Nc1ccc(Oc2ccccc2)cc1)C)=O

InChI:

InChI=1/C23H21NO6S/c1-16(29-23(26)17-7-6-10-21(15-17)31(2,27)28)22(25)24-18-11-13-20(14-12-18)30-19-8-4-3-5-9-19/h3-16H,1-2H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.657 kcal/mol

Physical Properties
Molecular Weight: 439.488 g/mol	logS: -6.01365	SlogP: 4.0664	Reactive groups: 0

Topological Properties
Globularity: 0.0523739	Sterimol/B1: 2.10124	Sterimol/B2: 3.69011	Sterimol/B3: 4.75346
Sterimol/B4: 9.36429	Sterimol/L: 21.5617

Surface and Volume Properties
Accessible surface: 732.434	Positive charged surface: 388.379	Negative charged surface: 344.055	Volume: 396.875
Hydrophobic surface: 580.069	Hydrophilic surface: 152.365

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.