MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02358792

Type: Ionized
Formula: C₁₄H₁₁F₃N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C14H12F3N3O3S/c15-14(16,17)9-2-1-3-11(8-9)20-13(21)19-10-4-6-12(7-5-10)24(18,22)23/h1-8H,(H4,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6019 kcal/mol

Physical Properties
Molecular Weight: 358.32 g/mol	logS: -4.5596	SlogP: 3.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0121348	Sterimol/B1: 2.55776	Sterimol/B2: 2.79173	Sterimol/B3: 3.42243
Sterimol/B4: 6.04818	Sterimol/L: 18.3835

Surface and Volume Properties
Accessible surface: 549.641	Positive charged surface: 206.213	Negative charged surface: 343.428	Volume: 281
Hydrophobic surface: 284.858	Hydrophilic surface: 264.783

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02358791
NCID-ZINC01738356