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MMsINC code: MMs03321101

Type: Ionized
Formula: C₁₄H₁₇N₂O₄S-

SMILES:

S(C(NC(=O)Cc1ccccc1)C(=O)[O-])CCNC(=O)C

InChI:

InChI=1/C14H18N2O4S/c1-10(17)15-7-8-21-13(14(19)20)16-12(18)9-11-5-3-2-4-6-11/h2-6,13H,7-9H2,1H3,(H,15,17)(H,16,18)(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7758 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -2.90131	SlogP: -0.70943	Reactive groups: 0

Topological Properties
Globularity: 0.0758023	Sterimol/B1: 3.09854	Sterimol/B2: 3.52661	Sterimol/B3: 4.65884
Sterimol/B4: 6.3422	Sterimol/L: 16.3933

Surface and Volume Properties
Accessible surface: 570.349	Positive charged surface: 321.07	Negative charged surface: 249.279	Volume: 285
Hydrophobic surface: 372.058	Hydrophilic surface: 198.291

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:

MMs03321100
PUBCHEM-ZINC05602269