MMsINC Database Search


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

MMsINC code: MMs02740756

Type: Neutral
Formula: C₁₄H₁₃FN₂OS

SMILES:

S(CC(=O)Nc1cc(F)ccc1)c1ccccc1N

InChI:

InChI=1/C14H13FN2OS/c15-10-4-3-5-11(8-10)17-14(18)9-19-13-7-2-1-6-12(13)16/h1-8H,9,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1409 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -4.41857	SlogP: 3.1387	Reactive groups: 0

Topological Properties
Globularity: 0.0126017	Sterimol/B1: 2.57818	Sterimol/B2: 2.70319	Sterimol/B3: 3.31443
Sterimol/B4: 5.29079	Sterimol/L: 16.5567

Surface and Volume Properties
Accessible surface: 499.536	Positive charged surface: 271.884	Negative charged surface: 227.652	Volume: 250.5
Hydrophobic surface: 376.525	Hydrophilic surface: 123.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.