MMsINC Database Search


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MMsINC code: MMs02742826

Type: Neutral
Formula: C₂₄H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C24H24N2O6S/c1-3-32-19-15-13-18(14-16-19)26(33(29,30)20-9-5-4-6-10-20)17-23(27)25-22-12-8-7-11-21(22)24(28)31-2/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)=123.869 kcal/mol

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

Topological Properties
Globularity: 0.0601873	Sterimol/B1: 2.99249	Sterimol/B2: 3.48321	Sterimol/B3: 4.71998
Sterimol/B4: 12.0372	Sterimol/L: 19.0428

Surface and Volume Properties
Accessible surface: 753.31	Positive charged surface: 471.223	Negative charged surface: 282.087	Volume: 427.375
Hydrophobic surface: 623.304	Hydrophilic surface: 130.006

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.