MMsINC Database Search


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

MMsINC code: MMs00306590

Type: Neutral
Formula: C₁₇H₁₅FN₂OS

SMILES:

S(C)c1ncc(n1-c1ccc(OC)cc1)-c1ccc(F)cc1

InChI:

InChI=1/C17H15FN2OS/c1-21-15-9-7-14(8-10-15)20-16(11-19-17(20)22-2)12-3-5-13(18)6-4-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8706 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -6.07065	SlogP: 4.4089	Reactive groups: 0

Topological Properties
Globularity: 0.102738	Sterimol/B1: 2.63755	Sterimol/B2: 4.42138	Sterimol/B3: 4.61904
Sterimol/B4: 8.60027	Sterimol/L: 13.4124

Surface and Volume Properties
Accessible surface: 535.892	Positive charged surface: 324.965	Negative charged surface: 210.927	Volume: 291.625
Hydrophobic surface: 474.706	Hydrophilic surface: 61.186

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.