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MMsINC code: MMs01721518

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)CCC(=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5341 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.56855	SlogP: 2.49654	Reactive groups: 0

Topological Properties
Globularity: 0.0237165	Sterimol/B1: 2.08176	Sterimol/B2: 3.62611	Sterimol/B3: 3.68523
Sterimol/B4: 7.65359	Sterimol/L: 21.3101

Surface and Volume Properties
Accessible surface: 658.203	Positive charged surface: 390.299	Negative charged surface: 267.904	Volume: 347.625
Hydrophobic surface: 454.309	Hydrophilic surface: 203.894

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

MMs01721519
ENAMINE-ZINC07060087