MMsINC Database Search


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

MMsINC code: MMs01747330

Type: Neutral
Formula: C₁₄H₁₁ClFN₃S₂

SMILES:

Clc1cccc(F)c1CSc1nnc(n1C)-c1sccc1

InChI:

InChI=1/C14H11ClFN3S2/c1-19-13(12-6-3-7-20-12)17-18-14(19)21-8-9-10(15)4-2-5-11(9)16/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1256 kcal/mol

Physical Properties
Molecular Weight: 339.846 g/mol	logS: -6.60591	SlogP: 5.254	Reactive groups: 0

Topological Properties
Globularity: 0.0490624	Sterimol/B1: 2.08975	Sterimol/B2: 4.07427	Sterimol/B3: 4.35627
Sterimol/B4: 5.68954	Sterimol/L: 17.7232

Surface and Volume Properties
Accessible surface: 535.606	Positive charged surface: 245.697	Negative charged surface: 289.909	Volume: 283
Hydrophobic surface: 466.387	Hydrophilic surface: 69.219

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.