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MMsINC code: MMs00283901

Type: Ionized
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)([O-])CCc1cc[n+](cc1)CC(O)COc1ccc(N)cc1

InChI:

InChI=1/C16H20N2O5S/c17-14-1-3-16(4-2-14)23-12-15(19)11-18-8-5-13(6-9-18)7-10-24(20,21)22/h1-6,8-9,15,19H,7,10-12,17H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7688 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -1.48652	SlogP: 0.35027	Reactive groups: 0

Topological Properties
Globularity: 0.0280112	Sterimol/B1: 2.48519	Sterimol/B2: 3.08935	Sterimol/B3: 3.9393
Sterimol/B4: 4.79997	Sterimol/L: 21.2735

Surface and Volume Properties
Accessible surface: 611.964	Positive charged surface: 376.463	Negative charged surface: 235.501	Volume: 315.5
Hydrophobic surface: 366.916	Hydrophilic surface: 245.048

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 1
Chiral centers: 1

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:

MMs00283900
ASINEX-ZINC03032814