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MMsINC code: MMs00375758

Type: Neutral
Formula: C₁₇H₂₁N₂O₅S+

SMILES:

S(O)(=O)(=O)CCc1cc[n+](cc1)CCOc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20N2O5S/c1-14(20)18-16-2-4-17(5-3-16)24-12-11-19-9-6-15(7-10-19)8-13-25(21,22)23/h2-7,9-10H,8,11-13H2,1H3,(H-,18,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2116 kcal/mol

Physical Properties
Molecular Weight: 365.43 g/mol	logS: -2.10611	SlogP: 1.14247	Reactive groups: 0

Topological Properties
Globularity: 0.0256084	Sterimol/B1: 2.47294	Sterimol/B2: 3.31979	Sterimol/B3: 3.90816
Sterimol/B4: 5.75358	Sterimol/L: 22.6204

Surface and Volume Properties
Accessible surface: 643.619	Positive charged surface: 397.661	Negative charged surface: 245.957	Volume: 328.25
Hydrophobic surface: 427.645	Hydrophilic surface: 215.974

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

MMs00375759
ASINEX-ZINC04832790