MMsINC Database Search


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

MMsINC code: MMs01352672

Type: Neutral
Formula: C₁₅H₉Cl₃N₂O₂S

SMILES:

Clc1cccc(Cl)c1NC(=O)CSc1oc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C15H9Cl3N2O2S/c16-8-4-5-12-11(6-8)19-15(22-12)23-7-13(21)20-14-9(17)2-1-3-10(14)18/h1-6H,7H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.38 kcal/mol

Physical Properties
Molecular Weight: 387.674 g/mol	logS: -7.83733	SlogP: 5.5188	Reactive groups: 0

Topological Properties
Globularity: 0.0410118	Sterimol/B1: 3.68248	Sterimol/B2: 3.95115	Sterimol/B3: 4.32063
Sterimol/B4: 4.93648	Sterimol/L: 19.7356

Surface and Volume Properties
Accessible surface: 588.593	Positive charged surface: 217.713	Negative charged surface: 370.88	Volume: 307
Hydrophobic surface: 470.517	Hydrophilic surface: 118.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.