MMsINC Database Search


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MMsINC code: MMs02127737

Type: Ionized
Formula: C₁₁H₁₄NO₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(OC(C(OCC)=O)C)cc1

InChI:

InChI=1/C11H14NO5S/c1-3-16-11(13)8(2)17-9-4-6-10(7-5-9)18(12,14)15/h4-8H,3H2,1-2H3,(H-,12,14,15)/q-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8188 kcal/mol

Physical Properties
Molecular Weight: 272.301 g/mol	logS: -2.74885	SlogP: 0.9886	Reactive groups: 0

Topological Properties
Globularity: 0.0801843	Sterimol/B1: 2.68272	Sterimol/B2: 3.10791	Sterimol/B3: 4.85263
Sterimol/B4: 5.00299	Sterimol/L: 16.1398

Surface and Volume Properties
Accessible surface: 496.805	Positive charged surface: 264.125	Negative charged surface: 232.68	Volume: 236.5
Hydrophobic surface: 309.004	Hydrophilic surface: 187.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02127736
MAYBRIDGE-ZINC00073586