MMsINC Database Search


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

MMsINC code: MMs02121721

Type: Neutral
Formula: C₁₃H₁₀ClN₃S

SMILES:

Clc1sc(cc1)-c1nc(nc(c1)C)-n1cccc1

InChI:

InChI=1/C13H10ClN3S/c1-9-8-10(11-4-5-12(14)18-11)16-13(15-9)17-6-2-3-7-17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.997 kcal/mol

Physical Properties
Molecular Weight: 275.763 g/mol	logS: -4.42724	SlogP: 3.95762	Reactive groups: 0

Topological Properties
Globularity: 0.005958	Sterimol/B1: 1.969	Sterimol/B2: 2.17945	Sterimol/B3: 2.51231
Sterimol/B4: 8.76188	Sterimol/L: 15.6288

Surface and Volume Properties
Accessible surface: 489.748	Positive charged surface: 206.482	Negative charged surface: 283.266	Volume: 246.125
Hydrophobic surface: 422.117	Hydrophilic surface: 67.631

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.