MMsINC Database Search


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MMsINC code: MMs00146074

Type: Neutral
Formula: C₂₄H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C24H24N2O6S/c1-3-32-24(28)18-12-14-19(15-13-18)25-23(27)17-26(20-8-7-9-21(16-20)31-2)33(29,30)22-10-5-4-6-11-22/h4-16H,3,17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.083 kcal/mol

Physical Properties
Molecular Weight: 468.53 g/mol	logS: -5.87805	SlogP: 3.7059	Reactive groups: 0

Topological Properties
Globularity: 0.161492	Sterimol/B1: 4.71775	Sterimol/B2: 4.892	Sterimol/B3: 4.97651
Sterimol/B4: 6.18914	Sterimol/L: 19.2356

Surface and Volume Properties
Accessible surface: 741.076	Positive charged surface: 464.424	Negative charged surface: 276.652	Volume: 427.125
Hydrophobic surface: 587.787	Hydrophilic surface: 153.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.