MMsINC Database Search


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MMsINC code: MMs00533029

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(CC(=O)[O-])c1ccc(NC(OC(C)(C)C)=O)cc1

InChI:

InChI=1/C13H17NO4S/c1-13(2,3)18-12(17)14-9-4-6-10(7-5-9)19-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.522 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -3.92311	SlogP: 1.8756	Reactive groups: 0

Topological Properties
Globularity: 0.0387038	Sterimol/B1: 2.36033	Sterimol/B2: 2.37604	Sterimol/B3: 4.93391
Sterimol/B4: 5.50273	Sterimol/L: 17.4932

Surface and Volume Properties
Accessible surface: 526.852	Positive charged surface: 291.337	Negative charged surface: 235.514	Volume: 263.25
Hydrophobic surface: 309.64	Hydrophilic surface: 217.212

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

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:

MMs00533028
CHEMBLOCK-ZINC02583046