MMsINC Database Search


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MMsINC code: MMs02128164

Type: Ionized
Formula: C₈H₁₁N₄OS+

SMILES:

S=C1NCC(=O)N1CCc1[nH+]c[nH]c1

InChI:

InChI=1/C8H10N4OS/c13-7-4-10-8(14)12(7)2-1-6-3-9-5-11-6/h3,5H,1-2,4H2,(H,9,11)(H,10,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.69192 kcal/mol

Physical Properties
Molecular Weight: 211.269 g/mol	logS: -1.83157	SlogP: -0.91203	Reactive groups: 0

Topological Properties
Globularity: 0.04211	Sterimol/B1: 2.62696	Sterimol/B2: 2.8265	Sterimol/B3: 2.86641
Sterimol/B4: 6.25981	Sterimol/L: 12.4197

Surface and Volume Properties
Accessible surface: 406.825	Positive charged surface: 306.551	Negative charged surface: 100.274	Volume: 190.75
Hydrophobic surface: 147.999	Hydrophilic surface: 258.826

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

Parent related molecule:

MMs02128163
MAYBRIDGE-ZINC00076829