MMsINC Database Search


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

MMsINC code: MMs00639231

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C16H15ClN2O3S/c1-21-12-7-8-14(22-2)13(9-12)18-16(23)19-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.744 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -5.65341	SlogP: 3.484	Reactive groups: 0

Topological Properties
Globularity: 0.0258823	Sterimol/B1: 2.54226	Sterimol/B2: 2.57319	Sterimol/B3: 3.79177
Sterimol/B4: 8.85984	Sterimol/L: 18.0183

Surface and Volume Properties
Accessible surface: 592.974	Positive charged surface: 344.796	Negative charged surface: 248.178	Volume: 306.5
Hydrophobic surface: 469.85	Hydrophilic surface: 123.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.