MMsINC Database Search


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MMsINC code: MMs01304390

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H12ClNO4S/c1-16(11-5-3-2-4-6-11)21(19,20)13-9-10(14(17)18)7-8-12(13)15/h2-9H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9331 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -4.08644	SlogP: 1.5286	Reactive groups: 0

Topological Properties
Globularity: 0.226637	Sterimol/B1: 2.4667	Sterimol/B2: 2.95299	Sterimol/B3: 5.21384
Sterimol/B4: 8.08969	Sterimol/L: 11.4422

Surface and Volume Properties
Accessible surface: 474.569	Positive charged surface: 216.099	Negative charged surface: 258.47	Volume: 272.125
Hydrophobic surface: 337.833	Hydrophilic surface: 136.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01304389
ENAMINE-ZINC03201187