MMsINC Database Search


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MMsINC code: MMs00868440

Type: Ionized
Formula: C₁₇H₁₈NO₅S-

SMILES:

S(=O)(=O)(NCCCC(=O)[O-])c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C17H19NO5S/c1-13-5-2-3-6-16(13)23-14-8-10-15(11-9-14)24(21,22)18-12-4-7-17(19)20/h2-3,5-6,8-11,18H,4,7,12H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2373 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -3.50602	SlogP: 1.59572	Reactive groups: 0

Topological Properties
Globularity: 0.0704831	Sterimol/B1: 2.30296	Sterimol/B2: 3.48665	Sterimol/B3: 4.27794
Sterimol/B4: 8.04017	Sterimol/L: 17.2239

Surface and Volume Properties
Accessible surface: 602.409	Positive charged surface: 321.252	Negative charged surface: 281.157	Volume: 318.125
Hydrophobic surface: 416.783	Hydrophilic surface: 185.626

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:

MMs00868439
CHEMDIV-ZINC01795972