MMsINC Database Search


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MMsINC code: MMs01303626

Type: Ionized
Formula: C₁₃H₇Cl₂FNO₄S-

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2ccccc2F)cc1C(=O)[O-]

InChI:

InChI=1/C13H8Cl2FNO4S/c14-8-6-9(15)12(5-7(8)13(18)19)22(20,21)17-11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4046 kcal/mol

Physical Properties
Molecular Weight: 363.172 g/mol	logS: -5.04013	SlogP: 2.2968	Reactive groups: 0

Topological Properties
Globularity: 0.384903	Sterimol/B1: 3.06545	Sterimol/B2: 4.18009	Sterimol/B3: 4.89552
Sterimol/B4: 6.94617	Sterimol/L: 11.2061

Surface and Volume Properties
Accessible surface: 481	Positive charged surface: 150.088	Negative charged surface: 330.912	Volume: 269.5
Hydrophobic surface: 325.44	Hydrophilic surface: 155.56

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

search links for this molecule:

Parent related molecule:

MMs01303625
ENAMINE-ZINC03198700