MMsINC Database Search


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

MMsINC code: MMs01978817

Type: Neutral
Formula: C₁₁H₁₀F₂N₂OS

SMILES:

S(C)C1=NCCN1C(=O)c1cc(F)c(F)cc1

InChI:

InChI=1/C11H10F2N2OS/c1-17-11-14-4-5-15(11)10(16)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7357 kcal/mol

Physical Properties
Molecular Weight: 256.276 g/mol	logS: -3.69374	SlogP: 2.1396	Reactive groups: 0

Topological Properties
Globularity: 0.0191496	Sterimol/B1: 2.40939	Sterimol/B2: 2.46392	Sterimol/B3: 2.97247
Sterimol/B4: 5.45098	Sterimol/L: 13.8683

Surface and Volume Properties
Accessible surface: 432.959	Positive charged surface: 235.902	Negative charged surface: 197.057	Volume: 214.25
Hydrophobic surface: 352.878	Hydrophilic surface: 80.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.