MMsINC Database Search


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MMsINC code: MMs01235842

Type: Ionized
Formula: C₁₁H₁₄NO₄S-

SMILES:

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

InChI:

InChI=1/C11H15NO4S/c1-11(2,3)12-17(15,16)9-6-4-8(5-7-9)10(13)14/h4-7,12H,1-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9329 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -2.43434	SlogP: 0.1269	Reactive groups: 0

Topological Properties
Globularity: 0.18215	Sterimol/B1: 3.36914	Sterimol/B2: 3.65453	Sterimol/B3: 4.52558
Sterimol/B4: 5.09793	Sterimol/L: 12.8356

Surface and Volume Properties
Accessible surface: 444.539	Positive charged surface: 222.614	Negative charged surface: 221.924	Volume: 228.5
Hydrophobic surface: 237.914	Hydrophilic surface: 206.625

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

MMs01235841
ENAMINE-ZINC00874371