MMsINC Database Search


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

MMsINC code: MMs02695434

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₂S

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2ncccc2)cc1

InChI:

InChI=1/C14H12ClN3O2S/c15-10-4-6-11(7-5-10)20-9-13(19)18-14(21)17-12-3-1-2-8-16-12/h1-8H,9H2,(H2,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.162 kcal/mol

Physical Properties
Molecular Weight: 321.788 g/mol	logS: -4.68259	SlogP: 2.627	Reactive groups: 0

Topological Properties
Globularity: 0.00232471	Sterimol/B1: 2.22713	Sterimol/B2: 2.58069	Sterimol/B3: 3.08462
Sterimol/B4: 4.73769	Sterimol/L: 19.7014

Surface and Volume Properties
Accessible surface: 551.503	Positive charged surface: 288.319	Negative charged surface: 263.184	Volume: 275.75
Hydrophobic surface: 413.848	Hydrophilic surface: 137.655

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.