MMsINC Database Search


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MMsINC code: MMs01377101

Type: Neutral
Formula: C₂₂H₁₅ClF₃N₃O₂S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccccc1)C(F)(F)F

InChI:

InChI=1/C22H15ClF3N3O2S/c23-18-12-11-16(22(24,25)26)13-20(18)32(30,31)28-21-14-19(15-7-3-1-4-8-15)27-29(21)17-9-5-2-6-10-17/h1-14,28H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.466 kcal/mol

Physical Properties
Molecular Weight: 477.894 g/mol	logS: -7.69791	SlogP: 6.3238	Reactive groups: 0

Topological Properties
Globularity: 0.115763	Sterimol/B1: 2.5955	Sterimol/B2: 3.59792	Sterimol/B3: 4.9184
Sterimol/B4: 10.4829	Sterimol/L: 15.1563

Surface and Volume Properties
Accessible surface: 653.087	Positive charged surface: 246.329	Negative charged surface: 406.758	Volume: 390.125
Hydrophobic surface: 480.511	Hydrophilic surface: 172.576

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.