MMsINC Database Search


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MMsINC code: MMs03263606

Type: Ionized
Formula: C₁₃H₁₆NO₃S-

SMILES:

SC(C(NC(=O)Cc1ccccc1)C(=O)[O-])(C)C

InChI:

InChI=1/C13H17NO3S/c1-13(2,18)11(12(16)17)14-10(15)8-9-6-4-3-5-7-9/h3-7,11,18H,8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0957 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.49165	SlogP: 0.17217	Reactive groups: 1

Topological Properties
Globularity: 0.0842673	Sterimol/B1: 2.56549	Sterimol/B2: 3.77614	Sterimol/B3: 4.72594
Sterimol/B4: 4.80261	Sterimol/L: 14.4121

Surface and Volume Properties
Accessible surface: 489.112	Positive charged surface: 255.385	Negative charged surface: 233.727	Volume: 254.625
Hydrophobic surface: 318.767	Hydrophilic surface: 170.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03263605
PUBCHEM-ZINC05420098