MMsINC Database Search


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

MMsINC code: MMs03452523

Type: Neutral
Formula: C₁₈H₁₉ClN₂S

SMILES:

ClCCSCCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C18H19ClN2S/c19-10-13-22-12-5-11-20-18-14-6-1-3-8-16(14)21-17-9-4-2-7-15(17)18/h1-4,6-9H,5,10-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.778 kcal/mol

Physical Properties
Molecular Weight: 330.883 g/mol	logS: -5.57549	SlogP: 5.162	Reactive groups: 1

Topological Properties
Globularity: 0.044096	Sterimol/B1: 2.42598	Sterimol/B2: 2.97256	Sterimol/B3: 3.79706
Sterimol/B4: 9.64039	Sterimol/L: 17.3023

Surface and Volume Properties
Accessible surface: 595.744	Positive charged surface: 340.481	Negative charged surface: 248.113	Volume: 321.125
Hydrophobic surface: 448.696	Hydrophilic surface: 147.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.