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MMsINC code: MMs03215455

Type: Ionized
Formula: C₇H₉N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(N)cc(N)c1C

InChI:

InChI=1/C7H10N2O3S/c1-4-6(9)2-5(8)3-7(4)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5217 kcal/mol

Physical Properties
Molecular Weight: 201.226 g/mol	logS: -1.1087	SlogP: 0.06352	Reactive groups: 0

Topological Properties
Globularity: 0.0491626	Sterimol/B1: 3.00728	Sterimol/B2: 3.05096	Sterimol/B3: 4.01199
Sterimol/B4: 6.06496	Sterimol/L: 9.69283

Surface and Volume Properties
Accessible surface: 356.829	Positive charged surface: 183.341	Negative charged surface: 173.488	Volume: 166
Hydrophobic surface: 135.791	Hydrophilic surface: 221.038

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

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Parent related molecule:

MMs03215454
PUBCHEM-ZINC05159662