MMsINC Database Search


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MMsINC code: MMs00289502

Type: Ionized
Formula: C₁₁H₁₂NO₆S-

SMILES:

S(=O)(=O)(NCCC(=O)[O-])c1cc2OCCOc2cc1

InChI:

InChI=1/C11H13NO6S/c13-11(14)3-4-12-19(15,16)8-1-2-9-10(7-8)18-6-5-17-9/h1-2,7,12H,3-6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.84674 kcal/mol

Physical Properties
Molecular Weight: 286.284 g/mol	logS: -1.61067	SlogP: -1.1239	Reactive groups: 0

Topological Properties
Globularity: 0.120096	Sterimol/B1: 3.11949	Sterimol/B2: 3.82517	Sterimol/B3: 5.28141
Sterimol/B4: 5.95138	Sterimol/L: 14.4385

Surface and Volume Properties
Accessible surface: 474.192	Positive charged surface: 273.339	Negative charged surface: 200.853	Volume: 231.875
Hydrophobic surface: 268.18	Hydrophilic surface: 206.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00289501
ASINEX-ZINC03651464