MMsINC Database Search


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MMsINC code: MMs02100333

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₄S

SMILES:

Clc1ccc(S(=O)(=O)CC(O)(C(=O)Nc2ccc(cc2)C(F)(F)F)C)cc1

InChI:

InChI=1/C17H15ClF3NO4S/c1-16(24,10-27(25,26)14-8-4-12(18)5-9-14)15(23)22-13-6-2-11(3-7-13)17(19,20)21/h2-9,24H,10H2,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6689 kcal/mol

Physical Properties
Molecular Weight: 421.823 g/mol	logS: -5.43751	SlogP: 3.8337	Reactive groups: 0

Topological Properties
Globularity: 0.056795	Sterimol/B1: 2.17427	Sterimol/B2: 2.72003	Sterimol/B3: 4.61837
Sterimol/B4: 7.44721	Sterimol/L: 18.9426

Surface and Volume Properties
Accessible surface: 619.648	Positive charged surface: 237.043	Negative charged surface: 382.606	Volume: 331.125
Hydrophobic surface: 394.865	Hydrophilic surface: 224.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.