MMsINC Database Search


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

MMsINC code: MMs01978809

Type: Neutral
Formula: C₁₁H₁₁FN₂OS

SMILES:

S(C)C1=NCCN1C(=O)c1ccccc1F

InChI:

InChI=1/C11H11FN2OS/c1-16-11-13-6-7-14(11)10(15)8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.78 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.39876	SlogP: 2.0005	Reactive groups: 0

Topological Properties
Globularity: 0.019408	Sterimol/B1: 2.40148	Sterimol/B2: 2.46887	Sterimol/B3: 3.17927
Sterimol/B4: 5.47419	Sterimol/L: 13.5676

Surface and Volume Properties
Accessible surface: 427.039	Positive charged surface: 253.563	Negative charged surface: 173.476	Volume: 210.5
Hydrophobic surface: 347.849	Hydrophilic surface: 79.19

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.