MMsINC Database Search


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MMsINC code: MMs01222579

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H12ClNO4S/c15-12-7-6-11(14(17)18)8-13(12)21(19,20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6043 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -3.9549	SlogP: 1.4484	Reactive groups: 0

Topological Properties
Globularity: 0.121796	Sterimol/B1: 3.33322	Sterimol/B2: 4.19556	Sterimol/B3: 4.45403
Sterimol/B4: 5.77383	Sterimol/L: 15.2671

Surface and Volume Properties
Accessible surface: 515.289	Positive charged surface: 205.456	Negative charged surface: 309.833	Volume: 272
Hydrophobic surface: 345.792	Hydrophilic surface: 169.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01222578
ENAMINE-ZINC00050046