MMsINC Database Search


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

MMsINC code: MMs01015140

Type: Neutral
Formula: C₁₈H₁₂ClNOS₂

SMILES:

Clc1ccc(NC(=O)c2sc-3c(c2)CSc2c-3cccc2)cc1

InChI:

InChI=1/C18H12ClNOS2/c19-12-5-7-13(8-6-12)20-18(21)16-9-11-10-22-15-4-2-1-3-14(15)17(11)23-16/h1-9H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1427 kcal/mol

Physical Properties
Molecular Weight: 357.885 g/mol	logS: -7.43481	SlogP: 6.1929	Reactive groups: 0

Topological Properties
Globularity: 0.0166224	Sterimol/B1: 2.19547	Sterimol/B2: 2.47606	Sterimol/B3: 3.83478
Sterimol/B4: 7.14306	Sterimol/L: 18.9939

Surface and Volume Properties
Accessible surface: 569.234	Positive charged surface: 244.576	Negative charged surface: 324.657	Volume: 309.5
Hydrophobic surface: 479.208	Hydrophilic surface: 90.026

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.