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MMsINC code: MMs00050434

Type: Neutral
Formula: C₁₆H₁₇ClNO₄S+

SMILES:

Clc1ccc(cc1)\C=C(\CS(O)(=O)=O)/c1cc[n+](cc1)CCO

InChI:

InChI=1/C16H16ClNO4S/c17-16-3-1-13(2-4-16)11-15(12-23(20,21)22)14-5-7-18(8-6-14)9-10-19/h1-8,11,19H,9-10,12H2/p+1/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9419 kcal/mol

Physical Properties
Molecular Weight: 354.834 g/mol	logS: -2.80553	SlogP: 1.7489	Reactive groups: 0

Topological Properties
Globularity: 0.143186	Sterimol/B1: 2.77567	Sterimol/B2: 4.53001	Sterimol/B3: 5.72548
Sterimol/B4: 8.82377	Sterimol/L: 13.4865

Surface and Volume Properties
Accessible surface: 568.419	Positive charged surface: 331.478	Negative charged surface: 236.942	Volume: 308.75
Hydrophobic surface: 380.572	Hydrophilic surface: 187.847

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00050435
APOLLO-ZINC02145853