MMsINC Database Search


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MMsINC code: MMs00183775

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c(cccc1C)C)c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O4S/c1-17-9-7-10-18(2)23(17)24-22(26)16-25(19-11-8-12-20(15-19)29-3)30(27,28)21-13-5-4-6-14-21/h4-15H,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.037 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.49005	SlogP: 4.14604	Reactive groups: 0

Topological Properties
Globularity: 0.286625	Sterimol/B1: 4.71156	Sterimol/B2: 5.1852	Sterimol/B3: 5.29866
Sterimol/B4: 7.23096	Sterimol/L: 14.1996

Surface and Volume Properties
Accessible surface: 639.716	Positive charged surface: 386.036	Negative charged surface: 253.68	Volume: 397.875
Hydrophobic surface: 552.65	Hydrophilic surface: 87.066

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.