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MMsINC code: MMs02493443

Type: Ionized
Formula: C₁₄H₁₅NO₄S-2

SMILES:

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

InChI:

InChI=1/C14H17NO4S/c1-14(2)10(7-11(16)17)15-12(20-14)8-5-3-4-6-9(8)13(18)19/h3-6,10,12,15H,7H2,1-2H3,(H,16,17)(H,18,19)/p-2/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4979 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -3.16931	SlogP: -0.2322	Reactive groups: 0

Topological Properties
Globularity: 0.225034	Sterimol/B1: 2.76829	Sterimol/B2: 3.63646	Sterimol/B3: 5.28409
Sterimol/B4: 6.02688	Sterimol/L: 12.9917

Surface and Volume Properties
Accessible surface: 484.229	Positive charged surface: 229.163	Negative charged surface: 255.066	Volume: 265.875
Hydrophobic surface: 256.546	Hydrophilic surface: 227.683

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:

MMs02493442
NCID-ZINC05742396