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MMsINC code: MMs02005447

Type: Ionized
Formula: C₁₇H₁₈NO₅S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(ccc1OC)C(C)C

InChI:

InChI=1/C17H19NO5S/c1-11(2)12-7-8-15(23-3)16(10-12)24(21,22)18-14-6-4-5-13(9-14)17(19)20/h4-11,18H,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1833 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -4.83131	SlogP: 1.9829	Reactive groups: 0

Topological Properties
Globularity: 0.231834	Sterimol/B1: 4.60347	Sterimol/B2: 4.63111	Sterimol/B3: 4.79783
Sterimol/B4: 6.10623	Sterimol/L: 14.2513

Surface and Volume Properties
Accessible surface: 538.999	Positive charged surface: 307.942	Negative charged surface: 231.057	Volume: 316.875
Hydrophobic surface: 335.291	Hydrophilic surface: 203.708

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:

MMs02005446
IFLAB-ZINC03855901