MMsINC Database Search


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

MMsINC code: MMs01747342

Type: Neutral
Formula: C₁₅H₁₂ClFN₄S

SMILES:

Clc1cccc(F)c1CSc1nnc(n1C)-c1cccnc1

InChI:

InChI=1/C15H12ClFN4S/c1-21-14(10-4-3-7-18-8-10)19-20-15(21)22-9-11-12(16)5-2-6-13(11)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0646 kcal/mol

Physical Properties
Molecular Weight: 334.806 g/mol	logS: -5.72522	SlogP: 4.5875	Reactive groups: 0

Topological Properties
Globularity: 0.0455694	Sterimol/B1: 2.1225	Sterimol/B2: 3.87704	Sterimol/B3: 4.45905
Sterimol/B4: 5.80964	Sterimol/L: 18.1414

Surface and Volume Properties
Accessible surface: 539.977	Positive charged surface: 299.348	Negative charged surface: 240.63	Volume: 286.75
Hydrophobic surface: 456.431	Hydrophilic surface: 83.546

Pharmacophoric Properties
Hydrogen bond donors: 0	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.