MMsINC Database Search


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

MMsINC code: MMs00236519

Type: Tautomer
Formula: C₁₉H₁₄FN₃S

SMILES:

S(Cc1ccccc1F)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H14FN3S/c20-15-8-2-1-6-13(15)12-24-19-14(7-5-11-21-19)18-22-16-9-3-4-10-17(16)23-18/h1-11H,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1511 kcal/mol

Physical Properties
Molecular Weight: 335.406 g/mol	logS: -6.62764	SlogP: 5.3227	Reactive groups: 0

Topological Properties
Globularity: 0.0536835	Sterimol/B1: 2.42066	Sterimol/B2: 4.5164	Sterimol/B3: 5.06288
Sterimol/B4: 8.41249	Sterimol/L: 14.9331

Surface and Volume Properties
Accessible surface: 582.646	Positive charged surface: 341.032	Negative charged surface: 241.614	Volume: 308.75
Hydrophobic surface: 522.865	Hydrophilic surface: 59.781

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00236518
ASINEX-ZINC01329082