MMsINC Database Search


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MMsINC code: MMs00205458

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CC1)c1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-3-26-19-7-5-4-6-18(19)22(14-20(23)21-16-10-11-16)27(24,25)17-12-8-15(2)9-13-17/h4-9,12-13,16H,3,10-11,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.823 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.69876	SlogP: 2.86762	Reactive groups: 0

Topological Properties
Globularity: 0.130231	Sterimol/B1: 2.36744	Sterimol/B2: 4.02583	Sterimol/B3: 6.61643
Sterimol/B4: 8.18412	Sterimol/L: 16.3567

Surface and Volume Properties
Accessible surface: 651.442	Positive charged surface: 401.907	Negative charged surface: 249.535	Volume: 368.625
Hydrophobic surface: 514.529	Hydrophilic surface: 136.913

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.