MMsINC Database Search


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

MMsINC code: MMs00565199

Type: Neutral
Formula: C₁₇H₁₂ClN₃OS

SMILES:

Clc1c2c(sc1C(=O)NCc1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C17H12ClN3OS/c18-15-10-5-1-4-8-13(10)23-16(15)17(22)19-9-14-20-11-6-2-3-7-12(11)21-14/h1-8H,9H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.166 kcal/mol

Physical Properties
Molecular Weight: 341.822 g/mol	logS: -5.93807	SlogP: 4.6274	Reactive groups: 0

Topological Properties
Globularity: 0.0378696	Sterimol/B1: 3.81155	Sterimol/B2: 3.91865	Sterimol/B3: 4.04824
Sterimol/B4: 5.68699	Sterimol/L: 17.9111

Surface and Volume Properties
Accessible surface: 567.736	Positive charged surface: 275.803	Negative charged surface: 286.398	Volume: 297.875
Hydrophobic surface: 474.891	Hydrophilic surface: 92.845

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.