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MMsINC code: MMs02291313

Type: Neutral
Formula: C₇H₉N₄S₂+

SMILES:

S(C)c1nc2[nH+]c(SC)[nH]c2cn1

InChI:

InChI=1/C7H8N4S2/c1-12-6-8-3-4-5(10-6)11-7(9-4)13-2/h3H,1-2H3,(H,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.0835 kcal/mol

Physical Properties
Molecular Weight: 213.309 g/mol	logS: -4.69383	SlogP: 1.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0389212	Sterimol/B1: 2.12073	Sterimol/B2: 3.51238	Sterimol/B3: 3.87742
Sterimol/B4: 4.26371	Sterimol/L: 14.3644

Surface and Volume Properties
Accessible surface: 405.39	Positive charged surface: 246.617	Negative charged surface: 158.773	Volume: 184.125
Hydrophobic surface: 182.857	Hydrophilic surface: 222.533

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs02291314
NCID-ZINC01652030