MMsINC Database Search


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MMsINC code: MMs02028375

Type: Neutral
Formula: C₅H₇N₃O₂S

SMILES:

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

InChI:

InChI=1/C5H7N3O2S/c6-5-2-1-4(3-8-5)11(7,9)10/h1-3H,(H2,6,8)(H2,7,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.0225 kcal/mol

Physical Properties
Molecular Weight: 173.196 g/mol	logS: -0.38549	SlogP: -0.6888	Reactive groups: 0

Topological Properties
Globularity: 0.0786255	Sterimol/B1: 2.44614	Sterimol/B2: 2.74797	Sterimol/B3: 3.22143
Sterimol/B4: 4.7894	Sterimol/L: 10.642

Surface and Volume Properties
Accessible surface: 325.153	Positive charged surface: 192.427	Negative charged surface: 132.726	Volume: 138.5
Hydrophobic surface: 103.825	Hydrophilic surface: 221.328

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

MMs02028376
IFLAB-ZINC04243217