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MMsINC code: MMs03210944

Type: Ionized
Formula: C₁₂H₁₅N₂O₄S-

SMILES:

[S-]CC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]

InChI:

InChI=1/C12H16N2O4S/c13-9(6-19)11(16)14-10(12(17)18)5-7-1-3-8(15)4-2-7/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1144 kcal/mol

Physical Properties
Molecular Weight: 283.328 g/mol	logS: -2.27605	SlogP: -2.67323	Reactive groups: 0

Topological Properties
Globularity: 0.10944	Sterimol/B1: 2.29498	Sterimol/B2: 3.77162	Sterimol/B3: 4.36273
Sterimol/B4: 6.65246	Sterimol/L: 14.147

Surface and Volume Properties
Accessible surface: 492.556	Positive charged surface: 257.867	Negative charged surface: 234.689	Volume: 253.875
Hydrophobic surface: 223.042	Hydrophilic surface: 269.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 1
Chiral centers: 2

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:

MMs03210943
PUBCHEM-ZINC05138940