MMsINC Database Search


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MMsINC code: MMs00257366

Type: Ionized
Formula: C₅H₅N₂O₃S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.58696 kcal/mol

Physical Properties
Molecular Weight: 173.172 g/mol	logS: -0.28047	SlogP: -0.4321	Reactive groups: 0

Topological Properties
Globularity: 0.0369798	Sterimol/B1: 2.45122	Sterimol/B2: 2.66425	Sterimol/B3: 3.21394
Sterimol/B4: 4.81578	Sterimol/L: 9.95796

Surface and Volume Properties
Accessible surface: 315.836	Positive charged surface: 144.728	Negative charged surface: 171.108	Volume: 130
Hydrophobic surface: 106.129	Hydrophilic surface: 209.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00257365
ASINEX-ZINC01782879