MMsINC Database Search


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MMsINC code: MMs01282451

Type: Ionized
Formula: C₁₁H₁₂NO₆S-

SMILES:

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

InChI:

InChI=1/C11H13NO6S/c1-2-18-11(15)8-3-5-9(6-4-8)19(16,17)12-7-10(13)14/h3-6,12H,2,7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6338 kcal/mol

Physical Properties
Molecular Weight: 286.284 g/mol	logS: -2.18809	SlogP: -1.1085	Reactive groups: 0

Topological Properties
Globularity: 0.0803507	Sterimol/B1: 3.10763	Sterimol/B2: 3.89469	Sterimol/B3: 4.07922
Sterimol/B4: 5.39338	Sterimol/L: 15.558

Surface and Volume Properties
Accessible surface: 495.072	Positive charged surface: 259.368	Negative charged surface: 235.703	Volume: 238.375
Hydrophobic surface: 261.18	Hydrophilic surface: 233.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01282450
ENAMINE-ZINC02661407