MMsINC Database Search


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MMsINC code: MMs01265924

Type: Neutral
Formula: C₁₄H₈Cl₂F₃NO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)cc1C(O)=O

InChI:

InChI=1/C14H8Cl2F3NO4S/c15-11-4-2-8(6-9(11)13(21)22)25(23,24)20-7-1-3-12(16)10(5-7)14(17,18)19/h1-6,20H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1743 kcal/mol

Physical Properties
Molecular Weight: 414.187 g/mol	logS: -5.54125	SlogP: 4.8227	Reactive groups: 0

Topological Properties
Globularity: 0.313587	Sterimol/B1: 2.64957	Sterimol/B2: 4.86745	Sterimol/B3: 5.71943
Sterimol/B4: 6.10877	Sterimol/L: 12.8912

Surface and Volume Properties
Accessible surface: 540.617	Positive charged surface: 178.877	Negative charged surface: 361.74	Volume: 289.5
Hydrophobic surface: 282.722	Hydrophilic surface: 257.895

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01265925
ENAMINE-ZINC02636429