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MMsINC code: MMs02358938

Type: Ionized
Formula: C₉H₉N₂O₃S-

SMILES:

S(CC(=O)[O-])c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C9H10N2O3S/c10-9(14)11-6-1-3-7(4-2-6)15-5-8(12)13/h1-4H,5H2,(H,12,13)(H3,10,11,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0809 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -2.81187	SlogP: 0.0192	Reactive groups: 0

Topological Properties
Globularity: 0.0209856	Sterimol/B1: 2.76745	Sterimol/B2: 2.78466	Sterimol/B3: 3.18768
Sterimol/B4: 4.88062	Sterimol/L: 15.0576

Surface and Volume Properties
Accessible surface: 421.451	Positive charged surface: 208.893	Negative charged surface: 212.558	Volume: 194.75
Hydrophobic surface: 167.493	Hydrophilic surface: 253.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02358937
NCID-ZINC01738924