MMsINC Database Search


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MMsINC code: MMs02580162

Type: Neutral
Formula: C₁₅H₁₃ClF₃NO₂S

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(ccc2C)C)cc1C(F)(F)F

InChI:

InChI=1/C15H13ClF3NO2S/c1-9-3-4-10(2)14(7-9)23(21,22)20-11-5-6-13(16)12(8-11)15(17,18)19/h3-8,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5482 kcal/mol

Physical Properties
Molecular Weight: 363.787 g/mol	logS: -5.47195	SlogP: 5.08794	Reactive groups: 0

Topological Properties
Globularity: 0.330731	Sterimol/B1: 2.20404	Sterimol/B2: 3.90078	Sterimol/B3: 5.15994
Sterimol/B4: 7.48183	Sterimol/L: 12.6255

Surface and Volume Properties
Accessible surface: 526.537	Positive charged surface: 204.299	Negative charged surface: 322.238	Volume: 287.625
Hydrophobic surface: 359.444	Hydrophilic surface: 167.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.