MMsINC Database Search


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MMsINC code: MMs02250092

Type: Neutral
Formula: C₆H₆N₄OS

SMILES:

S=C1NC(=O)c2[nH]c(nc2N1)C

InChI:

InChI=1/C6H6N4OS/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H3,7,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.7595 kcal/mol

Physical Properties
Molecular Weight: 182.207 g/mol	logS: -2.23355	SlogP: 0.15832	Reactive groups: 0

Topological Properties
Globularity: 0.0142783	Sterimol/B1: 2.33371	Sterimol/B2: 2.51204	Sterimol/B3: 3.48445
Sterimol/B4: 4.61681	Sterimol/L: 11.7722

Surface and Volume Properties
Accessible surface: 343.495	Positive charged surface: 180.263	Negative charged surface: 163.232	Volume: 146.75
Hydrophobic surface: 102.023	Hydrophilic surface: 241.472

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.