MMsINC Database Search


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MMsINC code: MMs02652079

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N(C)C)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C18H22N2O3S/c1-14-9-8-12-17(15(14)2)20(13-18(21)19(3)4)24(22,23)16-10-6-5-7-11-16/h5-12H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1777 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.82327	SlogP: 2.58694	Reactive groups: 0

Topological Properties
Globularity: 0.17792	Sterimol/B1: 2.48952	Sterimol/B2: 3.15665	Sterimol/B3: 5.99822
Sterimol/B4: 8.9657	Sterimol/L: 14.0204

Surface and Volume Properties
Accessible surface: 568.961	Positive charged surface: 370.439	Negative charged surface: 198.522	Volume: 329.75
Hydrophobic surface: 501.65	Hydrophilic surface: 67.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.