MMsINC Database Search


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MMsINC code: MMs02148332

Type: Neutral
Formula: C₁₃H₇ClF₃N₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)n2nc(c3c2ccnc3)C(F)(F)F)cc1

InChI:

InChI=1/C13H7ClF3N3O2S/c14-8-1-3-9(4-2-8)23(21,22)20-11-5-6-18-7-10(11)12(19-20)13(15,16)17/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.351 kcal/mol

Physical Properties
Molecular Weight: 361.731 g/mol	logS: -4.29418	SlogP: 3.652	Reactive groups: 0

Topological Properties
Globularity: 0.144378	Sterimol/B1: 3.7498	Sterimol/B2: 4.08182	Sterimol/B3: 4.67509
Sterimol/B4: 6.70656	Sterimol/L: 13.2995

Surface and Volume Properties
Accessible surface: 501.961	Positive charged surface: 176.444	Negative charged surface: 320.653	Volume: 262.75
Hydrophobic surface: 315.573	Hydrophilic surface: 186.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.