MMsINC Database Search


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MMsINC code: MMs00257365

Type: Neutral
Formula: C₅H₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C5H6N2O3S/c6-5-2-1-4(3-7-5)11(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.90916 kcal/mol

Physical Properties
Molecular Weight: 174.18 g/mol	logS: -0.20895	SlogP: -0.6552	Reactive groups: 0

Topological Properties
Globularity: 0.0433948	Sterimol/B1: 2.44396	Sterimol/B2: 2.57238	Sterimol/B3: 3.00566
Sterimol/B4: 4.79311	Sterimol/L: 10.6262

Surface and Volume Properties
Accessible surface: 319.709	Positive charged surface: 171.635	Negative charged surface: 148.074	Volume: 133.25
Hydrophobic surface: 108.849	Hydrophilic surface: 210.86

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

MMs00257366
ASINEX-ZINC01782879