MMsINC Database Search


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MMsINC code: MMs01720952

Type: Neutral
Formula: C₁₃H₉Cl₂F₃N₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2)C(F)(F)F)cc(Cl)c1N

InChI:

InChI=1/C13H9Cl2F3N2O2S/c14-10-5-8(6-11(15)12(10)19)20-23(21,22)9-3-1-2-7(4-9)13(16,17)18/h1-6,20H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0844 kcal/mol

Physical Properties
Molecular Weight: 385.193 g/mol	logS: -5.29273	SlogP: 4.7067	Reactive groups: 0

Topological Properties
Globularity: 0.221243	Sterimol/B1: 3.73193	Sterimol/B2: 5.13222	Sterimol/B3: 5.15049
Sterimol/B4: 5.21876	Sterimol/L: 12.1431

Surface and Volume Properties
Accessible surface: 512.117	Positive charged surface: 164.665	Negative charged surface: 347.452	Volume: 279.125
Hydrophobic surface: 288.9	Hydrophilic surface: 223.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.