MMsINC Database Search


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MMsINC code: MMs01666336

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CC(=O)Nc1ccc(cc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9251 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.19602	SlogP: 3.05639	Reactive groups: 0

Topological Properties
Globularity: 0.0402905	Sterimol/B1: 2.57111	Sterimol/B2: 3.37529	Sterimol/B3: 4.41251
Sterimol/B4: 6.09085	Sterimol/L: 20.7263

Surface and Volume Properties
Accessible surface: 666.443	Positive charged surface: 434.815	Negative charged surface: 231.629	Volume: 361
Hydrophobic surface: 531.494	Hydrophilic surface: 134.949

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.