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MMsINC code: MMs01529764

Type: Ionized
Formula: C₇H₉N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1cc(N)ccc1C

InChI:

InChI=1/C7H9N2O2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H-,9,10,11)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8573 kcal/mol

Physical Properties
Molecular Weight: 185.227 g/mol	logS: -1.51723	SlogP: 0.54882	Reactive groups: 0

Topological Properties
Globularity: 0.0737942	Sterimol/B1: 2.84059	Sterimol/B2: 2.89725	Sterimol/B3: 3.40867
Sterimol/B4: 6.19233	Sterimol/L: 9.85431

Surface and Volume Properties
Accessible surface: 347.753	Positive charged surface: 168.644	Negative charged surface: 179.109	Volume: 160
Hydrophobic surface: 184.651	Hydrophilic surface: 163.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs01529763
ENAMINE-ZINC03888713