MMsINC Database Search


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MMsINC code: MMs03761452

Type: Neutral
Formula: C₆H₆N₄O₂S

SMILES:

S(C)c1[nH]c2NC(=O)NC(=O)c2n1

InChI:

InChI=1/C6H6N4O2S/c1-13-6-7-2-3(9-6)8-5(12)10-4(2)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)=1.37559 kcal/mol

Physical Properties
Molecular Weight: 198.206 g/mol	logS: -2.62944	SlogP: 0.4069	Reactive groups: 0

Topological Properties
Globularity: 0.0113797	Sterimol/B1: 2.37293	Sterimol/B2: 2.37681	Sterimol/B3: 4.02961
Sterimol/B4: 4.28948	Sterimol/L: 12.4403

Surface and Volume Properties
Accessible surface: 357.45	Positive charged surface: 190.65	Negative charged surface: 166.8	Volume: 154.625
Hydrophobic surface: 107.643	Hydrophilic surface: 249.807

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.