MMsINC Database Search


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

MMsINC code: MMs00596585

Type: Neutral
Formula: C₁₃H₁₀ClN₃S

SMILES:

Clc1cc(Nc2ncnc3sc(cc23)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8628 kcal/mol

Physical Properties
Molecular Weight: 275.763 g/mol	logS: -5.53193	SlogP: 4.39672	Reactive groups: 0

Topological Properties
Globularity: 0.0284648	Sterimol/B1: 2.79791	Sterimol/B2: 2.97466	Sterimol/B3: 3.07644
Sterimol/B4: 6.40307	Sterimol/L: 14.5199

Surface and Volume Properties
Accessible surface: 480.449	Positive charged surface: 229.645	Negative charged surface: 244.992	Volume: 241.5
Hydrophobic surface: 401.283	Hydrophilic surface: 79.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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.