MMsINC Database Search


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

MMsINC code: MMs02749611

Type: Neutral
Formula: C₁₃H₉ClN₂S

SMILES:

ClC(c1ccccc1)c1nc2c(scc2)cn1

InChI:

InChI=1/C13H9ClN2S/c14-12(9-4-2-1-3-5-9)13-15-8-11-10(16-13)6-7-17-11/h1-8,12H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2528 kcal/mol

Physical Properties
Molecular Weight: 260.748 g/mol	logS: -4.09553	SlogP: 4.115	Reactive groups: 0

Topological Properties
Globularity: 0.129553	Sterimol/B1: 2.20014	Sterimol/B2: 3.69595	Sterimol/B3: 4.50921
Sterimol/B4: 6.20436	Sterimol/L: 13.279

Surface and Volume Properties
Accessible surface: 457.741	Positive charged surface: 209.759	Negative charged surface: 247.982	Volume: 231.5
Hydrophobic surface: 373.937	Hydrophilic surface: 83.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.