MMsINC Database Search


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

MMsINC code: MMs02590561

Type: Neutral
Formula: C₁₅H₁₄FN₃OS

SMILES:

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

InChI:

InChI=1/C15H14FN3OS/c16-13-5-1-12(2-6-13)10-20-14-7-3-11(4-8-14)9-18-19-15(17)21/h1-9H,10H2,(H3,17,19,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8617 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.12869	SlogP: 3.2495	Reactive groups: 0

Topological Properties
Globularity: 0.0318504	Sterimol/B1: 2.42231	Sterimol/B2: 4.05787	Sterimol/B3: 4.81732
Sterimol/B4: 5.22472	Sterimol/L: 19.334

Surface and Volume Properties
Accessible surface: 561.704	Positive charged surface: 309.402	Negative charged surface: 252.302	Volume: 279.75
Hydrophobic surface: 389.773	Hydrophilic surface: 171.931

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.