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MMsINC code: MMs01225805

Type: Ionized
Formula: C₁₂H₁₃N₂O₄S-

SMILES:

S(CC(=O)Nc1ccc(NC(=O)C)cc1)CC(=O)[O-]

InChI:

InChI=1/C12H14N2O4S/c1-8(15)13-9-2-4-10(5-3-9)14-11(16)6-19-7-12(17)18/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9386 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -3.04459	SlogP: 0.0666	Reactive groups: 0

Topological Properties
Globularity: 0.0135162	Sterimol/B1: 2.92682	Sterimol/B2: 3.22644	Sterimol/B3: 4.01616
Sterimol/B4: 5.01477	Sterimol/L: 17.6254

Surface and Volume Properties
Accessible surface: 518.188	Positive charged surface: 265.641	Negative charged surface: 252.547	Volume: 250.125
Hydrophobic surface: 301.498	Hydrophilic surface: 216.69

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

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Parent related molecule:

MMs01225804
ENAMINE-ZINC00155564