MMsINC Database Search


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MMsINC code: MMs02028377

Type: Neutral
Formula: C₆H₉N₃O₂S

SMILES:

S(=O)(=O)(NC)c1ccc(nc1)N

InChI:

InChI=1/C6H9N3O2S/c1-8-12(10,11)5-2-3-6(7)9-4-5/h2-4,8H,1H3,(H2,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.8437 kcal/mol

Physical Properties
Molecular Weight: 187.223 g/mol	logS: 0.00314	SlogP: -0.4281	Reactive groups: 0

Topological Properties
Globularity: 0.118577	Sterimol/B1: 2.0367	Sterimol/B2: 2.36904	Sterimol/B3: 4.56081
Sterimol/B4: 5.06929	Sterimol/L: 10.651

Surface and Volume Properties
Accessible surface: 352.72	Positive charged surface: 232.857	Negative charged surface: 119.863	Volume: 157.75
Hydrophobic surface: 170.495	Hydrophilic surface: 182.225

Pharmacophoric Properties
Hydrogen bond donors: 2	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.