MMsINC Database Search


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MMsINC code: MMs03553918

Type: Neutral
Formula: C₆H₆N₄O₂S

SMILES:

S(=O)(=O)(C)c1[nH]c2ncncc2n1

InChI:

InChI=1/C6H6N4O2S/c1-13(11,12)6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.094 kcal/mol

Physical Properties
Molecular Weight: 198.206 g/mol	logS: -2.21437	SlogP: -0.2436	Reactive groups: 0

Topological Properties
Globularity: 0.0820756	Sterimol/B1: 2.07062	Sterimol/B2: 3.45403	Sterimol/B3: 3.81767
Sterimol/B4: 4.17781	Sterimol/L: 11.764

Surface and Volume Properties
Accessible surface: 355.565	Positive charged surface: 219.1	Negative charged surface: 136.465	Volume: 154.375
Hydrophobic surface: 173.739	Hydrophilic surface: 181.826

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.