MMsINC Database Search


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MMsINC code: MMs01524514

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(=O)N1CCOCC1

InChI:

InChI=1/C19H22N2O4S/c1-15-6-8-17(9-7-15)20(2)26(23,24)18-5-3-4-16(14-18)19(22)21-10-12-25-13-11-21/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.546 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.92784	SlogP: 2.29252	Reactive groups: 0

Topological Properties
Globularity: 0.124472	Sterimol/B1: 2.09873	Sterimol/B2: 3.99838	Sterimol/B3: 4.22367
Sterimol/B4: 9.43223	Sterimol/L: 13.6776

Surface and Volume Properties
Accessible surface: 618.292	Positive charged surface: 412.263	Negative charged surface: 206.029	Volume: 346.25
Hydrophobic surface: 521.534	Hydrophilic surface: 96.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.