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MMsINC code: MMs02706288

Type: Ionized
Formula: C₁₂H₁₃N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)C(C)C

InChI:

InChI=1/C12H14N2O3S/c1-7(2)10(15)14-12(18)13-9-5-3-4-8(6-9)11(16)17/h3-7H,1-2H3,(H,16,17)(H2,13,14,15,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5957 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -3.69121	SlogP: 0.5191	Reactive groups: 0

Topological Properties
Globularity: 0.0327956	Sterimol/B1: 2.83081	Sterimol/B2: 2.87735	Sterimol/B3: 4.38928
Sterimol/B4: 6.1793	Sterimol/L: 15.1685

Surface and Volume Properties
Accessible surface: 497.041	Positive charged surface: 246.066	Negative charged surface: 250.975	Volume: 245.375
Hydrophobic surface: 255.889	Hydrophilic surface: 241.152

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:

MMs02706287
PUBCHEM-ZINC00570123