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MMsINC code: MMs02229763

Type: Ionized
Formula: C₁₃H₁₅N₂O₄S-

SMILES:

S(C(NC(=O)c1ccccc1)C(=O)[O-])CCNC(=O)C

InChI:

InChI=1/C13H16N2O4S/c1-9(16)14-7-8-20-12(13(18)19)15-11(17)10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3119 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -2.83984	SlogP: -0.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0478112	Sterimol/B1: 2.90577	Sterimol/B2: 3.64249	Sterimol/B3: 3.72067
Sterimol/B4: 5.99477	Sterimol/L: 17.6968

Surface and Volume Properties
Accessible surface: 545.22	Positive charged surface: 291.765	Negative charged surface: 253.455	Volume: 269.625
Hydrophobic surface: 345.189	Hydrophilic surface: 200.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02229762
NCID-ZINC01569069