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MMsINC code: MMs01873631

Type: Neutral
Formula: C₈H₁₃N₈S+

SMILES:

S(CCNc1[nH+]c2ncnc(N)c2[nH]1)C(N)=N

InChI:

InChI=1/C8H12N8S/c9-5-4-6(14-3-13-5)16-8(15-4)12-1-2-17-7(10)11/h3H,1-2H2,(H3,10,11)(H4,9,12,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-56.0201 kcal/mol

Physical Properties
Molecular Weight: 253.314 g/mol	logS: -3.40505	SlogP: -0.60723	Reactive groups: 0

Topological Properties
Globularity: 0.00617381	Sterimol/B1: 2.32334	Sterimol/B2: 2.38152	Sterimol/B3: 2.38297
Sterimol/B4: 5.76518	Sterimol/L: 16.2874

Surface and Volume Properties
Accessible surface: 472.642	Positive charged surface: 357.33	Negative charged surface: 115.312	Volume: 221.625
Hydrophobic surface: 84.3447	Hydrophilic surface: 388.2973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01873632
IBS-ZINC03999163