MMsINC Database Search


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

MMsINC code: MMs01503505

Type: Ionized
Formula: C₁₉H₁₈ClN₄OS+

SMILES:

Clc1ncc(cc1)C(=O)Nc1sc2c(n1)CC[NH+](C2)Cc1ccccc1

InChI:

InChI=1/C19H17ClN4OS/c20-17-7-6-14(10-21-17)18(25)23-19-22-15-8-9-24(12-16(15)26-19)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0848 kcal/mol

Physical Properties
Molecular Weight: 385.899 g/mol	logS: -4.71832	SlogP: 3.11777	Reactive groups: 0

Topological Properties
Globularity: 0.047857	Sterimol/B1: 2.3399	Sterimol/B2: 3.35161	Sterimol/B3: 4.39736
Sterimol/B4: 7.28342	Sterimol/L: 19.9783

Surface and Volume Properties
Accessible surface: 642.848	Positive charged surface: 360.236	Negative charged surface: 282.613	Volume: 351
Hydrophobic surface: 532.621	Hydrophilic surface: 110.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01503504
ENAMINE-ZINC03551006