MMsINC Database Search


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MMsINC code: MMs01667414

Type: Neutral
Formula: C₁₃H₁₀ClF₃N₂O₂S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ncc(cc1)C)C(F)(F)F

InChI:

InChI=1/C13H10ClF3N2O2S/c1-8-2-5-12(18-7-8)19-22(20,21)11-6-9(13(15,16)17)3-4-10(11)14/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7231 kcal/mol

Physical Properties
Molecular Weight: 350.748 g/mol	logS: -4.05115	SlogP: 4.17452	Reactive groups: 0

Topological Properties
Globularity: 0.166209	Sterimol/B1: 2.68869	Sterimol/B2: 3.76271	Sterimol/B3: 4.76482
Sterimol/B4: 7.20439	Sterimol/L: 12.23

Surface and Volume Properties
Accessible surface: 500.105	Positive charged surface: 198.043	Negative charged surface: 302.062	Volume: 264.375
Hydrophobic surface: 320.434	Hydrophilic surface: 179.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.