MMsINC Database Search


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

MMsINC code: MMs01228226

Type: Tautomer
Formula: C₁₆H₁₇ClN₄S

SMILES:

Clc1ccccc1NC(=S)N1CCN(CC1)c1ncccc1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.183 kcal/mol

Physical Properties
Molecular Weight: 332.859 g/mol	logS: -4.43378	SlogP: 3.254	Reactive groups: 0

Topological Properties
Globularity: 0.0572507	Sterimol/B1: 2.097	Sterimol/B2: 2.92344	Sterimol/B3: 5.25753
Sterimol/B4: 6.08897	Sterimol/L: 17.436

Surface and Volume Properties
Accessible surface: 555.948	Positive charged surface: 330.17	Negative charged surface: 225.777	Volume: 304
Hydrophobic surface: 483.258	Hydrophilic surface: 72.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs01228225
ENAMINE-ZINC00301685