MMsINC Database Search


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MMsINC code: MMs01266618

Type: Neutral
Formula: C₁₄H₇Cl₃F₃NO₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)cc1C(O)=O

InChI:

InChI=1/C14H7Cl3F3NO4S/c15-9-2-1-6(3-8(9)14(18,19)20)21-26(24,25)12-4-7(13(22)23)10(16)5-11(12)17/h1-5,21H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0652 kcal/mol

Physical Properties
Molecular Weight: 448.632 g/mol	logS: -6.27554	SlogP: 5.4761	Reactive groups: 0

Topological Properties
Globularity: 0.128131	Sterimol/B1: 3.66966	Sterimol/B2: 4.65217	Sterimol/B3: 4.81624
Sterimol/B4: 5.65322	Sterimol/L: 14.1273

Surface and Volume Properties
Accessible surface: 555.401	Positive charged surface: 146.843	Negative charged surface: 408.558	Volume: 306
Hydrophobic surface: 298.787	Hydrophilic surface: 256.614

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01266619
ENAMINE-ZINC02637452