MMsINC Database Search


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MMsINC code: MMs01314405

Type: Ionized
Formula: C₁₃H₈ClFNO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccc(F)cc1)C(=O)[O-]

InChI:

InChI=1/C13H9ClFNO4S/c14-11-6-1-8(13(17)18)7-12(11)21(19,20)16-10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5439 kcal/mol

Physical Properties
Molecular Weight: 328.727 g/mol	logS: -4.30584	SlogP: 1.6434	Reactive groups: 0

Topological Properties
Globularity: 0.375166	Sterimol/B1: 3.08003	Sterimol/B2: 4.52779	Sterimol/B3: 5.08757
Sterimol/B4: 5.67831	Sterimol/L: 10.9619

Surface and Volume Properties
Accessible surface: 474.797	Positive charged surface: 168.362	Negative charged surface: 306.435	Volume: 254.125
Hydrophobic surface: 306.686	Hydrophilic surface: 168.111

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:

MMs01314404
ENAMINE-ZINC03222764