MMsINC Database Search


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

MMsINC code: MMs03846224

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃S

SMILES:

Clc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)n1CC

InChI:

InChI=1/C17H15Cl2N3S/c1-2-22-16(14-5-3-4-6-15(14)19)20-21-17(22)23-11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7574 kcal/mol

Physical Properties
Molecular Weight: 364.3 g/mol	logS: -7.74988	SlogP: 6.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0695708	Sterimol/B1: 2.26369	Sterimol/B2: 2.55449	Sterimol/B3: 5.13867
Sterimol/B4: 6.67581	Sterimol/L: 19.3615

Surface and Volume Properties
Accessible surface: 593.753	Positive charged surface: 269.74	Negative charged surface: 324.013	Volume: 324.75
Hydrophobic surface: 509.404	Hydrophilic surface: 84.349

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.