MMsINC Database Search


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MMsINC code: MMs00050435

Type: Ionized
Formula: C₁₆H₁₆ClNO₄S

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/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7241 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -2.87705	SlogP: 1.972	Reactive groups: 0

Topological Properties
Globularity: 0.166724	Sterimol/B1: 2.67216	Sterimol/B2: 4.84759	Sterimol/B3: 6.0045
Sterimol/B4: 8.01031	Sterimol/L: 13.6155

Surface and Volume Properties
Accessible surface: 568.247	Positive charged surface: 320.833	Negative charged surface: 247.415	Volume: 305
Hydrophobic surface: 387.668	Hydrophilic surface: 180.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00050434
APOLLO-ZINC02145853