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MMsINC code: MMs02255795

Type: Tautomer
Formula: C₆H₇N₄S₂+

SMILES:

S(C)C1=NC(=S)c2[nH]c[nH+]c2N1

InChI:

InChI=1/C6H6N4S2/c1-12-6-9-4-3(5(11)10-6)7-2-8-4/h2H,1H3,(H2,7,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.499671 kcal/mol

Physical Properties
Molecular Weight: 199.282 g/mol	logS: -3.53658	SlogP: 0.6488	Reactive groups: 0

Topological Properties
Globularity: 0.0115485	Sterimol/B1: 2.37562	Sterimol/B2: 2.38155	Sterimol/B3: 3.62368
Sterimol/B4: 5.53574	Sterimol/L: 12.2251

Surface and Volume Properties
Accessible surface: 370.134	Positive charged surface: 221.925	Negative charged surface: 148.21	Volume: 166.375
Hydrophobic surface: 102.67	Hydrophilic surface: 267.464

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

MMs02255794
NCID-ZINC01603036