MMsINC Database Search


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MMsINC code: MMs01468619

Type: Neutral
Formula: C₂₃H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)Nc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C23H22N2O6S/c1-25(2)32(28,29)21-14-8-17(9-15-21)23(27)30-16-22(26)24-18-10-12-20(13-11-18)31-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.754 kcal/mol

Physical Properties
Molecular Weight: 454.503 g/mol	logS: -5.45931	SlogP: 3.5247	Reactive groups: 0

Topological Properties
Globularity: 0.0297679	Sterimol/B1: 2.13222	Sterimol/B2: 2.95553	Sterimol/B3: 5.04816
Sterimol/B4: 7.9162	Sterimol/L: 22.188

Surface and Volume Properties
Accessible surface: 754.108	Positive charged surface: 459.584	Negative charged surface: 294.523	Volume: 410.625
Hydrophobic surface: 611.703	Hydrophilic surface: 142.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.