MMsINC Database Search


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MMsINC code: MMs00532523

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1C)c1ccc(OCC)cc1

InChI:

InChI=1/C20H24N2O4S/c1-4-26-15-5-8-17(9-6-15)27(23,24)21-12-11-18-14(2)22-20-10-7-16(25-3)13-19(18)20/h5-10,13,21-22H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3818 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.08349	SlogP: 3.40459	Reactive groups: 0

Topological Properties
Globularity: 0.143923	Sterimol/B1: 2.93016	Sterimol/B2: 4.08554	Sterimol/B3: 5.26563
Sterimol/B4: 9.01241	Sterimol/L: 15.0476

Surface and Volume Properties
Accessible surface: 674.981	Positive charged surface: 430.502	Negative charged surface: 240.398	Volume: 366.875
Hydrophobic surface: 524.632	Hydrophilic surface: 150.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.