MMsINC Database Search


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MMsINC code: MMs01456217

Type: Neutral
Formula: C₂₄H₂₄N₂O₆S

SMILES:

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

InChI:

InChI=1/C24H24N2O6S/c1-3-26(20-9-5-4-6-10-20)33(29,30)22-11-7-8-18(16-22)24(28)32-17-23(27)25-19-12-14-21(31-2)15-13-19/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)=137.53 kcal/mol

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

Topological Properties
Globularity: 0.0492849	Sterimol/B1: 2.48065	Sterimol/B2: 3.19484	Sterimol/B3: 5.42535
Sterimol/B4: 7.17841	Sterimol/L: 22.9386

Surface and Volume Properties
Accessible surface: 750.949	Positive charged surface: 442.335	Negative charged surface: 308.614	Volume: 425.5
Hydrophobic surface: 583.847	Hydrophilic surface: 167.102

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.