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MMsINC code: MMs01322052

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C21H25N3O4S/c25-21(22-9-11-23-12-14-28-15-13-23)18-5-3-6-19(16-18)29(26,27)24-10-8-17-4-1-2-7-20(17)24/h1-7,16H,8-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.224 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.64167	SlogP: 1.49997	Reactive groups: 0

Topological Properties
Globularity: 0.0441434	Sterimol/B1: 2.55058	Sterimol/B2: 3.87625	Sterimol/B3: 4.52576
Sterimol/B4: 9.43797	Sterimol/L: 19.3337

Surface and Volume Properties
Accessible surface: 687.533	Positive charged surface: 463.75	Negative charged surface: 223.784	Volume: 383
Hydrophobic surface: 577.216	Hydrophilic surface: 110.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01322053
ENAMINE-ZINC03236226