MMsINC Database Search


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MMsINC code: MMs01304388

Type: Tautomer
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(CN1CCOCC1)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2O3S/c1-19(17-8-4-2-5-9-17,16-21-12-14-24-15-13-21)20-25(22,23)18-10-6-3-7-11-18/h2-11,20H,12-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.52 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.50734	SlogP: 2.524	Reactive groups: 0

Topological Properties
Globularity: 0.14387	Sterimol/B1: 2.28962	Sterimol/B2: 4.93168	Sterimol/B3: 5.41834
Sterimol/B4: 5.587	Sterimol/L: 15.0088

Surface and Volume Properties
Accessible surface: 536.255	Positive charged surface: 365.915	Negative charged surface: 170.341	Volume: 340.125
Hydrophobic surface: 451.898	Hydrophilic surface: 84.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01304387
ENAMINE-ZINC03201184