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MMsINC code: MMs02172212

Type: Ionized
Formula: C₁₃H₁₃NO₄S-2

SMILES:

S1C(C)(C)C(NC1c1ccccc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H15NO4S/c1-13(2)9(12(17)18)14-10(19-13)7-5-3-4-6-8(7)11(15)16/h3-6,9-10,14H,1-2H3,(H,15,16)(H,17,18)/p-2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.264 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -3.28739	SlogP: -0.6223	Reactive groups: 0

Topological Properties
Globularity: 0.132934	Sterimol/B1: 2.78086	Sterimol/B2: 3.22821	Sterimol/B3: 4.89117
Sterimol/B4: 6.11872	Sterimol/L: 12.4397

Surface and Volume Properties
Accessible surface: 458.577	Positive charged surface: 198.981	Negative charged surface: 259.596	Volume: 246.125
Hydrophobic surface: 234.739	Hydrophilic surface: 223.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02172211
MAYBRIDGE-ZINC04370183