MMsINC Database Search


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

MMsINC code: MMs01682407

Type: Neutral
Formula: C₂₁H₁₄ClFN₄S

SMILES:

Clc1ccccc1C=1N(\N=C\c2cccnc2)/C(/SC=1)=N\c1ccccc1F

InChI:

InChI=1/C21H14ClFN4S/c22-17-8-2-1-7-16(17)20-14-28-21(26-19-10-4-3-9-18(19)23)27(20)25-13-15-6-5-11-24-12-15/h1-14H/b25-13+,26-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.181 kcal/mol

Physical Properties
Molecular Weight: 408.888 g/mol	logS: -6.06101	SlogP: 5.9431	Reactive groups: 0

Topological Properties
Globularity: 0.0584249	Sterimol/B1: 2.30477	Sterimol/B2: 3.09849	Sterimol/B3: 5.40476
Sterimol/B4: 10.2154	Sterimol/L: 16.3744

Surface and Volume Properties
Accessible surface: 624.04	Positive charged surface: 327.928	Negative charged surface: 296.112	Volume: 362.875
Hydrophobic surface: 560.54	Hydrophilic surface: 63.5

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.