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MMsINC code: MMs02812193

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCC(O)=O)c1ccc(N2CCC(CC2)c2ccccc2)cc1

InChI:

InChI=1/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9569 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.40242	SlogP: 2.4335	Reactive groups: 0

Topological Properties
Globularity: 0.0558669	Sterimol/B1: 3.45969	Sterimol/B2: 3.86837	Sterimol/B3: 4.69081
Sterimol/B4: 5.00177	Sterimol/L: 19.2139

Surface and Volume Properties
Accessible surface: 627.379	Positive charged surface: 368.546	Negative charged surface: 258.833	Volume: 340.375
Hydrophobic surface: 426.005	Hydrophilic surface: 201.374

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02812194
PUBCHEM-ZINC01486750