MMsINC Database Search


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MMsINC code: MMs00002687

Type: Ionized
Formula: C₆H₇N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N)cc1

InChI:

InChI=1/C6H7N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H-,8,9,10)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2834 kcal/mol

Physical Properties
Molecular Weight: 171.2 g/mol	logS: -1.35676	SlogP: 0.2404	Reactive groups: 0

Topological Properties
Globularity: 0.0660801	Sterimol/B1: 2.50106	Sterimol/B2: 2.8802	Sterimol/B3: 3.24759
Sterimol/B4: 4.85739	Sterimol/L: 10.5327

Surface and Volume Properties
Accessible surface: 329.87	Positive charged surface: 155.193	Negative charged surface: 174.677	Volume: 142.625
Hydrophobic surface: 162.937	Hydrophilic surface: 166.933

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:

MMs00002686
ACROSORGANICS-ZINC00002101