MMsINC Database Search


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

MMsINC code: MMs00098483

Type: Neutral
Formula: C₁₅H₁₁ClN₂S

SMILES:

Clc1nc(SCc2ccccc2)nc2c1cccc2

InChI:

InChI=1/C15H11ClN2S/c16-14-12-8-4-5-9-13(12)17-15(18-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8351 kcal/mol

Physical Properties
Molecular Weight: 286.786 g/mol	logS: -6.57101	SlogP: 4.8419	Reactive groups: 0

Topological Properties
Globularity: 0.047243	Sterimol/B1: 3.6172	Sterimol/B2: 3.61789	Sterimol/B3: 3.86737
Sterimol/B4: 5.5835	Sterimol/L: 16.6531

Surface and Volume Properties
Accessible surface: 507.852	Positive charged surface: 231.072	Negative charged surface: 271.942	Volume: 260.625
Hydrophobic surface: 426.309	Hydrophilic surface: 81.543

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.