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MMsINC code: MMs00396358

Type: Ionized
Formula: C₁₅H₁₇N₂O₄S-

SMILES:

S(=O)(=O)(NCCCCCC(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C15H18N2O4S/c18-14(19)9-2-1-3-11-17-22(20,21)13-8-4-6-12-7-5-10-16-15(12)13/h4-8,10,17H,1-3,9,11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6784 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -2.55492	SlogP: 0.8234	Reactive groups: 0

Topological Properties
Globularity: 0.0763373	Sterimol/B1: 2.15423	Sterimol/B2: 4.20902	Sterimol/B3: 5.79284
Sterimol/B4: 6.70679	Sterimol/L: 16.0263

Surface and Volume Properties
Accessible surface: 555.175	Positive charged surface: 320.442	Negative charged surface: 230.265	Volume: 287.875
Hydrophobic surface: 367.308	Hydrophilic surface: 187.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00396357
ASINEX-ZINC04892401