MMsINC Database Search


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MMsINC code: MMs00829470

Type: Ionized
Formula: C₁₃H₁₀FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2cc(F)ccc2)cc1

InChI:

InChI=1/C13H11FN2O3S/c14-10-3-1-2-9(8-10)13(17)16-11-4-6-12(7-5-11)20(15,18)19/h1-8H,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6976 kcal/mol

Physical Properties
Molecular Weight: 293.298 g/mol	logS: -3.90085	SlogP: 2.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0268895	Sterimol/B1: 2.65439	Sterimol/B2: 2.90201	Sterimol/B3: 3.7555
Sterimol/B4: 4.89923	Sterimol/L: 16.0589

Surface and Volume Properties
Accessible surface: 492.476	Positive charged surface: 202.223	Negative charged surface: 290.253	Volume: 244.5
Hydrophobic surface: 347.661	Hydrophilic surface: 144.815

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00829469
CHEMDIV-ZINC00035620