MMsINC Database Search


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MMsINC code: MMs03899538

Type: Neutral
Formula: C₆H₆N₄OS

SMILES:

S=C1Nc2nc[nH]c2C(=O)N1C

InChI:

InChI=1/C6H6N4OS/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.34883 kcal/mol

Physical Properties
Molecular Weight: 182.207 g/mol	logS: -2.13527	SlogP: 0.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0169892	Sterimol/B1: 2.34245	Sterimol/B2: 2.51309	Sterimol/B3: 3.25178
Sterimol/B4: 5.23658	Sterimol/L: 10.5827

Surface and Volume Properties
Accessible surface: 333.352	Positive charged surface: 212.292	Negative charged surface: 121.059	Volume: 146.75
Hydrophobic surface: 129.071	Hydrophilic surface: 204.281

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

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Ions/Tautomers related molecules: no related molecules available.