MMsINC Database Search


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

MMsINC code: MMs02574362

Type: Neutral
Formula: C₁₇H₁₈FN₃OS

SMILES:

S\C(=N\N=C\c1ccc(OCc2ccc(F)cc2)cc1)\NCC

InChI:

InChI=1/C17H18FN3OS/c1-2-19-17(23)21-20-11-13-5-9-16(10-6-13)22-12-14-3-7-15(18)8-4-14/h3-11H,2,12H2,1H3,(H2,19,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0621 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.34991	SlogP: 3.9003	Reactive groups: 0

Topological Properties
Globularity: 0.0223666	Sterimol/B1: 3.39951	Sterimol/B2: 3.61907	Sterimol/B3: 3.62067
Sterimol/B4: 5.63642	Sterimol/L: 21.9049

Surface and Volume Properties
Accessible surface: 622.841	Positive charged surface: 354.79	Negative charged surface: 268.051	Volume: 317.25
Hydrophobic surface: 467.652	Hydrophilic surface: 155.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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.