MMsINC Database Search


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MMsINC code: MMs00098691

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

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

InChI:

InChI=1/C13H19NO4S/c1-9(2)8-12(13(15)16)14-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.605 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -3.51249	SlogP: 0.43792	Reactive groups: 0

Topological Properties
Globularity: 0.116356	Sterimol/B1: 3.30573	Sterimol/B2: 3.76822	Sterimol/B3: 4.84755
Sterimol/B4: 5.64523	Sterimol/L: 14.7647

Surface and Volume Properties
Accessible surface: 494.324	Positive charged surface: 268.76	Negative charged surface: 225.564	Volume: 264.125
Hydrophobic surface: 325.606	Hydrophilic surface: 168.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00098690
ASINEX-ZINC00247054