MMsINC Database Search


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

MMsINC code: MMs01373924

Type: Neutral
Formula: C₁₆H₁₇FN₂OS

SMILES:

S=C(Nc1ccc(F)cc1)N(Cc1ccccc1)CCO

InChI:

InChI=1/C16H17FN2OS/c17-14-6-8-15(9-7-14)18-16(21)19(10-11-20)12-13-4-2-1-3-5-13/h1-9,20H,10-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.682 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -4.63612	SlogP: 3.2834	Reactive groups: 0

Topological Properties
Globularity: 0.127125	Sterimol/B1: 2.94748	Sterimol/B2: 3.32978	Sterimol/B3: 4.43301
Sterimol/B4: 7.90695	Sterimol/L: 14.703

Surface and Volume Properties
Accessible surface: 527.276	Positive charged surface: 311.172	Negative charged surface: 216.105	Volume: 284.5
Hydrophobic surface: 440.564	Hydrophilic surface: 86.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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.