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MMsINC code: MMs02125837

Type: Neutral
Formula: C₆H₁₁N₄S+

SMILES:

S(CCc1[nH+]c[nH]c1)C(N)=N

InChI:

InChI=1/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.4681 kcal/mol

Physical Properties
Molecular Weight: 171.248 g/mol	logS: -1.67982	SlogP: -0.00206	Reactive groups: 0

Topological Properties
Globularity: 0.0814318	Sterimol/B1: 2.31423	Sterimol/B2: 2.3164	Sterimol/B3: 3.82021
Sterimol/B4: 4.23626	Sterimol/L: 12.7346

Surface and Volume Properties
Accessible surface: 380.424	Positive charged surface: 308.208	Negative charged surface: 72.2156	Volume: 162.25
Hydrophobic surface: 112.015	Hydrophilic surface: 268.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02125838
LOPAC-ZINC03790677