MMsINC Database Search


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

MMsINC code: MMs02098340

Type: Neutral
Formula: C₁₃H₉ClN₄S

SMILES:

Clc1ccc(cc1)-c1sc(cn1)-c1nc(ncc1)N

InChI:

InChI=1/C13H9ClN4S/c14-9-3-1-8(2-4-9)12-17-7-11(19-12)10-5-6-16-13(15)18-10/h1-7H,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0747 kcal/mol

Physical Properties
Molecular Weight: 288.762 g/mol	logS: -5.26392	SlogP: 3.5027	Reactive groups: 0

Topological Properties
Globularity: 2.15446e-07	Sterimol/B1: 2.17894	Sterimol/B2: 2.19106	Sterimol/B3: 2.46683
Sterimol/B4: 5.63197	Sterimol/L: 17.3182

Surface and Volume Properties
Accessible surface: 495.642	Positive charged surface: 271.393	Negative charged surface: 224.249	Volume: 249.5
Hydrophobic surface: 365.874	Hydrophilic surface: 129.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.