MMsINC Database Search


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MMsINC code: MMs02155837

Type: Neutral
Formula: C₁₃H₁₀ClF₃N₂O₂S

SMILES:

Clc1cc(C(F)(F)F)c(NS(=O)(=O)c2ccc(N)cc2)cc1

InChI:

InChI=1/C13H10ClF3N2O2S/c14-8-1-6-12(11(7-8)13(15,16)17)19-22(20,21)10-4-2-9(18)3-5-10/h1-7,19H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5166 kcal/mol

Physical Properties
Molecular Weight: 350.748 g/mol	logS: -4.55844	SlogP: 4.0533	Reactive groups: 0

Topological Properties
Globularity: 0.28712	Sterimol/B1: 3.75874	Sterimol/B2: 3.91574	Sterimol/B3: 5.38695
Sterimol/B4: 6.29322	Sterimol/L: 12.0527

Surface and Volume Properties
Accessible surface: 496.297	Positive charged surface: 185.845	Negative charged surface: 310.451	Volume: 261.75
Hydrophobic surface: 275.431	Hydrophilic surface: 220.866

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.