MMsINC Database Search


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MMsINC code: MMs01085753

Type: Neutral
Formula: C₆H₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)C

InChI:

InChI=1/C6H8N2O2S/c1-11(9,10)8-6-4-2-3-5-7-6/h2-5H,1H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.13328 kcal/mol

Physical Properties
Molecular Weight: 172.208 g/mol	logS: -0.27598	SlogP: 0.4531	Reactive groups: 0

Topological Properties
Globularity: 0.0976662	Sterimol/B1: 2.41267	Sterimol/B2: 3.14957	Sterimol/B3: 4.36966
Sterimol/B4: 4.61409	Sterimol/L: 10.2253

Surface and Volume Properties
Accessible surface: 336.579	Positive charged surface: 189.47	Negative charged surface: 147.108	Volume: 145.125
Hydrophobic surface: 235.382	Hydrophilic surface: 101.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.