MMsINC Database Search


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MMsINC code: MMs01529184

Type: Ionized
Formula: C₁₂H₁₄NO₆S-

SMILES:

S(=O)(=O)(NCCC(=O)[O-])c1cc2OCCCOc2cc1

InChI:

InChI=1/C12H15NO6S/c14-12(15)4-5-13-20(16,17)9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8,13H,1,4-7H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2854 kcal/mol

Physical Properties
Molecular Weight: 300.311 g/mol	logS: -1.81244	SlogP: -0.7338	Reactive groups: 0

Topological Properties
Globularity: 0.122564	Sterimol/B1: 3.1998	Sterimol/B2: 3.54387	Sterimol/B3: 5.29121
Sterimol/B4: 5.96106	Sterimol/L: 15.3006

Surface and Volume Properties
Accessible surface: 497.328	Positive charged surface: 292.118	Negative charged surface: 205.21	Volume: 248.625
Hydrophobic surface: 291.727	Hydrophilic surface: 205.601

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

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Parent related molecule:

MMs01529183
ENAMINE-ZINC03888124