MMsINC Database Search


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

MMsINC code: MMs01938110

Type: Neutral
Formula: C₁₇H₁₇ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3ccccc3C(C)C)nc2nc1

InChI:

InChI=1/C17H17ClN4OS/c1-10(2)12-5-3-4-6-13(12)20-15(23)9-24-17-21-14-7-11(18)8-19-16(14)22-17/h3-8,10H,9H2,1-2H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2808 kcal/mol

Physical Properties
Molecular Weight: 360.869 g/mol	logS: -7.32827	SlogP: 4.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0254262	Sterimol/B1: 2.43158	Sterimol/B2: 2.55349	Sterimol/B3: 4.79493
Sterimol/B4: 7.47703	Sterimol/L: 19.4325

Surface and Volume Properties
Accessible surface: 610.951	Positive charged surface: 339.042	Negative charged surface: 271.909	Volume: 324
Hydrophobic surface: 431.686	Hydrophilic surface: 179.265

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.