MMsINC Database Search


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

MMsINC code: MMs00288436

Type: Neutral
Formula: C₁₃H₉ClN₄O₂S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1scnn1

InChI:

InChI=1/C13H9ClN4O2S/c1-7-10(12(19)16-13-17-15-6-21-13)11(18-20-7)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1569 kcal/mol

Physical Properties
Molecular Weight: 320.76 g/mol	logS: -5.38229	SlogP: 3.40722	Reactive groups: 0

Topological Properties
Globularity: 0.132616	Sterimol/B1: 2.49144	Sterimol/B2: 3.21249	Sterimol/B3: 4.32011
Sterimol/B4: 9.15184	Sterimol/L: 12.3164

Surface and Volume Properties
Accessible surface: 517.103	Positive charged surface: 221.114	Negative charged surface: 295.989	Volume: 263.125
Hydrophobic surface: 383.736	Hydrophilic surface: 133.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.