MMsINC Database Search


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MMsINC code: MMs02097589

Type: Neutral
Formula: C₁₃H₉ClF₃NO₂S

SMILES:

Clc1cc(cnc1CS(=O)(=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C13H9ClF3NO2S/c14-11-6-9(13(15,16)17)7-18-12(11)8-21(19,20)10-4-2-1-3-5-10/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4826 kcal/mol

Physical Properties
Molecular Weight: 335.733 g/mol	logS: -3.97909	SlogP: 4.3056	Reactive groups: 0

Topological Properties
Globularity: 0.0320038	Sterimol/B1: 2.57348	Sterimol/B2: 3.62677	Sterimol/B3: 3.66605
Sterimol/B4: 4.74158	Sterimol/L: 15.6142

Surface and Volume Properties
Accessible surface: 492.061	Positive charged surface: 184.15	Negative charged surface: 307.911	Volume: 255.375
Hydrophobic surface: 333.157	Hydrophilic surface: 158.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.