MMsINC Database Search


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MMsINC code: MMs02133178

Type: Ionized
Formula: C₁₀H₆F₃N₂O₂S₂-

SMILES:

s1c(ccc1S(=O)([O-])=[NH])-c1nccc(c1)C(F)(F)F

InChI:

InChI=1/C10H6F3N2O2S2/c11-10(12,13)6-3-4-15-7(5-6)8-1-2-9(18-8)19(14,16)17/h1-5H,(H-,14,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5115 kcal/mol

Physical Properties
Molecular Weight: 307.296 g/mol	logS: -3.76328	SlogP: 3.112	Reactive groups: 0

Topological Properties
Globularity: 0.0252263	Sterimol/B1: 2.63192	Sterimol/B2: 3.22369	Sterimol/B3: 3.23059
Sterimol/B4: 5.96053	Sterimol/L: 14.0085

Surface and Volume Properties
Accessible surface: 452.287	Positive charged surface: 140.757	Negative charged surface: 311.53	Volume: 222.25
Hydrophobic surface: 226.165	Hydrophilic surface: 226.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02133177
MAYBRIDGE-ZINC00109621