MMsINC Database Search


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MMsINC code: MMs02255794

Type: Neutral
Formula: C₆H₆N₄S₂

SMILES:

S(C)C1=NC(=S)c2[nH]cnc2N1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.966 kcal/mol

Physical Properties
Molecular Weight: 198.274 g/mol	logS: -3.56097	SlogP: 1.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0122641	Sterimol/B1: 2.37442	Sterimol/B2: 2.37558	Sterimol/B3: 3.84009
Sterimol/B4: 5.19997	Sterimol/L: 12.1961

Surface and Volume Properties
Accessible surface: 366.258	Positive charged surface: 195.719	Negative charged surface: 170.539	Volume: 164.25
Hydrophobic surface: 142.955	Hydrophilic surface: 223.303

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:

Ions/Tautomers related molecules

MMs02255795
NCID-ZINC01603036