MMsINC Database Search


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

MMsINC code: MMs01681130

Type: Neutral
Formula: C₁₇H₁₁ClN₂OS

SMILES:

Clc1c(nc2c(cccc2)c1C)-c1sc2ncccc2c1O

InChI:

InChI=1/C17H11ClN2OS/c1-9-10-5-2-3-7-12(10)20-14(13(9)18)16-15(21)11-6-4-8-19-17(11)22-16/h2-8,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.459 kcal/mol

Physical Properties
Molecular Weight: 326.807 g/mol	logS: -5.877	SlogP: 5.17892	Reactive groups: 0

Topological Properties
Globularity: 0.00470013	Sterimol/B1: 2.16327	Sterimol/B2: 2.41344	Sterimol/B3: 2.50597
Sterimol/B4: 7.51594	Sterimol/L: 15.9157

Surface and Volume Properties
Accessible surface: 507.614	Positive charged surface: 265.791	Negative charged surface: 230.93	Volume: 281.375
Hydrophobic surface: 429.775	Hydrophilic surface: 77.839

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.