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MMsINC code: MMs00624257

Type: Ionized
Formula: C₁₁H₁₁N₂O₃S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)C

InChI:

InChI=1/C11H12N2O3S/c1-6-8(10(15)16)4-3-5-9(6)13-11(17)12-7(2)14/h3-5H,1-2H3,(H,15,16)(H2,12,13,14,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3539 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -3.44814	SlogP: 0.19142	Reactive groups: 0

Topological Properties
Globularity: 0.0407367	Sterimol/B1: 2.0805	Sterimol/B2: 3.42624	Sterimol/B3: 3.59223
Sterimol/B4: 6.66801	Sterimol/L: 14.8029

Surface and Volume Properties
Accessible surface: 457.533	Positive charged surface: 214.579	Negative charged surface: 242.953	Volume: 224.75
Hydrophobic surface: 256.785	Hydrophilic surface: 200.748

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

MMs00624256
CHEMBRIDGE-ZINC00464609