MMsINC Database Search


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

MMsINC code: MMs01537804

Type: Neutral
Formula: C₁₅H₁₃FN₂OS

SMILES:

S(Cc1ccccc1F)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C15H13FN2OS/c1-19-11-6-7-13-14(8-11)18-15(17-13)20-9-10-4-2-3-5-12(10)16/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0896 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -5.54098	SlogP: 4.2693	Reactive groups: 0

Topological Properties
Globularity: 0.03936	Sterimol/B1: 3.50162	Sterimol/B2: 3.62669	Sterimol/B3: 3.85574
Sterimol/B4: 4.36847	Sterimol/L: 18.5425

Surface and Volume Properties
Accessible surface: 526.89	Positive charged surface: 313.787	Negative charged surface: 213.102	Volume: 261.375
Hydrophobic surface: 427.346	Hydrophilic surface: 99.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.