MMsINC Database Search


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MMsINC code: MMs02291314

Type: Tautomer
Formula: C₇H₈N₄S₂

SMILES:

S(C)c1nc2[nH]c(SC)nc2cn1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4946 kcal/mol

Physical Properties
Molecular Weight: 212.301 g/mol	logS: -4.71822	SlogP: 1.7967	Reactive groups: 0

Topological Properties
Globularity: 0.0132571	Sterimol/B1: 2.37662	Sterimol/B2: 2.37749	Sterimol/B3: 3.03695
Sterimol/B4: 4.66732	Sterimol/L: 14.4638

Surface and Volume Properties
Accessible surface: 396.038	Positive charged surface: 236.343	Negative charged surface: 159.695	Volume: 181.625
Hydrophobic surface: 226.625	Hydrophilic surface: 169.413

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

MMs02291313
NCID-ZINC01652030