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MMsINC code: MMs00283900

Type: Neutral
Formula: C₁₆H₂₁N₂O₅S+

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/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.131 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -1.415	SlogP: 0.12717	Reactive groups: 0

Topological Properties
Globularity: 0.0309185	Sterimol/B1: 2.77751	Sterimol/B2: 3.4768	Sterimol/B3: 3.76208
Sterimol/B4: 4.86626	Sterimol/L: 21.7953

Surface and Volume Properties
Accessible surface: 624.916	Positive charged surface: 393.228	Negative charged surface: 231.688	Volume: 314
Hydrophobic surface: 363.509	Hydrophilic surface: 261.407

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00283901
ASINEX-ZINC03032814