MMsINC Database Search


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

MMsINC code: MMs01228225

Type: Neutral
Formula: C₁₆H₁₈ClN₄S+

SMILES:

Clc1ccccc1NC(=S)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C16H17ClN4S/c17-13-5-1-2-6-14(13)19-16(22)21-11-9-20(10-12-21)15-7-3-4-8-18-15/h1-8H,9-12H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2945 kcal/mol

Physical Properties
Molecular Weight: 333.867 g/mol	logS: -4.40939	SlogP: 2.6731	Reactive groups: 0

Topological Properties
Globularity: 0.0787076	Sterimol/B1: 2.35727	Sterimol/B2: 3.19083	Sterimol/B3: 5.6166
Sterimol/B4: 7.72812	Sterimol/L: 15.756

Surface and Volume Properties
Accessible surface: 558.874	Positive charged surface: 324.174	Negative charged surface: 234.7	Volume: 312.75
Hydrophobic surface: 432.932	Hydrophilic surface: 125.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01228226
ENAMINE-ZINC00301685