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MMsINC code: MMs00526528

Type: Ionized
Formula: C₉H₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc2CC(=O)N(c2cc1)C

InChI:

InChI=1/C9H9N2O3S/c1-11-8-3-2-7(15(10,13)14)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H-,10,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6456 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -1.91585	SlogP: 0.17707	Reactive groups: 0

Topological Properties
Globularity: 0.0587156	Sterimol/B1: 2.78213	Sterimol/B2: 2.99032	Sterimol/B3: 3.2004
Sterimol/B4: 5.30882	Sterimol/L: 11.9957

Surface and Volume Properties
Accessible surface: 393.761	Positive charged surface: 211.552	Negative charged surface: 182.209	Volume: 187.5
Hydrophobic surface: 241.044	Hydrophilic surface: 152.717

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:

MMs00526527
CHEMBLOCK-ZINC01440742