MMsINC Database Search


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MMsINC code: MMs01521790

Type: Neutral
Formula: C₂₃H₂₁NO₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C23H21NO5S/c1-3-22(25)17-9-13-20(14-10-17)29-23(26)18-11-15-21(16-12-18)30(27,28)24(2)19-7-5-4-6-8-19/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.712 kcal/mol

Physical Properties
Molecular Weight: 423.489 g/mol	logS: -5.7504	SlogP: 4.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0482774	Sterimol/B1: 3.83871	Sterimol/B2: 3.97908	Sterimol/B3: 4.40471
Sterimol/B4: 6.01977	Sterimol/L: 21.123

Surface and Volume Properties
Accessible surface: 698.805	Positive charged surface: 398.424	Negative charged surface: 300.381	Volume: 389.625
Hydrophobic surface: 565.889	Hydrophilic surface: 132.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.