MMsINC Database Search


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

MMsINC code: MMs00412855

Type: Neutral
Formula: C₁₇H₁₄Cl₃N₃S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC)-c1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl3N3S/c1-2-23-16(11-6-8-12(18)9-7-11)21-22-17(23)24-10-13-14(19)4-3-5-15(13)20/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5093 kcal/mol

Physical Properties
Molecular Weight: 398.745 g/mol	logS: -8.48417	SlogP: 6.7503	Reactive groups: 0

Topological Properties
Globularity: 0.0465238	Sterimol/B1: 2.43046	Sterimol/B2: 4.34633	Sterimol/B3: 4.51098
Sterimol/B4: 6.77474	Sterimol/L: 19.3899

Surface and Volume Properties
Accessible surface: 612.474	Positive charged surface: 249.026	Negative charged surface: 363.448	Volume: 338.375
Hydrophobic surface: 531.795	Hydrophilic surface: 80.679

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.