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MMsINC code: MMs00343171

Type: Neutral
Formula: C₁₆H₂₅N₃O₄S

SMILES:

S(=O)(=O)(NCCC)c1ccc(OCC(=O)N2CCN(CC2)C)cc1

InChI:

InChI=1/C16H25N3O4S/c1-3-8-17-24(21,22)15-6-4-14(5-7-15)23-13-16(20)19-11-9-18(2)10-12-19/h4-7,17H,3,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8607 kcal/mol

Physical Properties
Molecular Weight: 355.459 g/mol	logS: -1.91553	SlogP: 0.5277	Reactive groups: 0

Topological Properties
Globularity: 0.0521909	Sterimol/B1: 2.04364	Sterimol/B2: 2.85674	Sterimol/B3: 5.46431
Sterimol/B4: 7.90977	Sterimol/L: 18.6874

Surface and Volume Properties
Accessible surface: 627.126	Positive charged surface: 448.696	Negative charged surface: 178.43	Volume: 331.75
Hydrophobic surface: 476.034	Hydrophilic surface: 151.092

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

MMs00343172
ASINEX-ZINC04497849