MMsINC Database Search


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MMsINC code: MMs03309694

Type: Ionized
Formula: C₉H₁₀F₃N₂O₄S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNS(=O)(=O)C(F)(F)F

InChI:

InChI=1/C9H10F3N2O4S2/c10-9(11,12)20(17,18)14-6-5-7-1-3-8(4-2-7)19(13,15)16/h1-4,14H,5-6H2,(H-,13,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8785 kcal/mol

Physical Properties
Molecular Weight: 331.315 g/mol	logS: -2.61832	SlogP: 1.05977	Reactive groups: 0

Topological Properties
Globularity: 0.0689407	Sterimol/B1: 2.49803	Sterimol/B2: 3.35355	Sterimol/B3: 3.56001
Sterimol/B4: 5.25848	Sterimol/L: 15.3643

Surface and Volume Properties
Accessible surface: 491.799	Positive charged surface: 155.219	Negative charged surface: 336.58	Volume: 235.25
Hydrophobic surface: 194.374	Hydrophilic surface: 297.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03309693
PUBCHEM-ZINC05569652