MMsINC Database Search


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

MMsINC code: MMs02362011

Type: Neutral
Formula: C₁₈H₁₆ClN₄S-

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1[S-])N)CCc1ccc(N)cc1

InChI:

InChI=1/C18H17ClN4S/c19-13-6-4-12(5-7-13)16-15(22-18(21)23-17(16)24)10-3-11-1-8-14(20)9-2-11/h1-2,4-9H,3,10,20H2,(H3,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.431 kcal/mol

Physical Properties
Molecular Weight: 355.873 g/mol	logS: -6.97227	SlogP: 3.65234	Reactive groups: 0

Topological Properties
Globularity: 0.0805124	Sterimol/B1: 3.37322	Sterimol/B2: 3.88477	Sterimol/B3: 4.30842
Sterimol/B4: 9.46975	Sterimol/L: 15.7162

Surface and Volume Properties
Accessible surface: 598.208	Positive charged surface: 317.666	Negative charged surface: 280.542	Volume: 329.25
Hydrophobic surface: 360.461	Hydrophilic surface: 237.747

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

MMs02362012
NCID-ZINC01750669