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MMsINC code: MMs01440799

Type: Ionized
Formula: C₂₃H₂₂NO₄S-

SMILES:

S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C23H23NO4S/c1-17-12-13-20(16-22(17)23(25)26)29(27,28)24-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21,24H,14-15H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9207 kcal/mol

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -5.60023	SlogP: 2.85902	Reactive groups: 0

Topological Properties
Globularity: 0.123949	Sterimol/B1: 3.91577	Sterimol/B2: 4.00879	Sterimol/B3: 4.87124
Sterimol/B4: 7.7765	Sterimol/L: 16.9114

Surface and Volume Properties
Accessible surface: 632.817	Positive charged surface: 325.266	Negative charged surface: 307.551	Volume: 388.125
Hydrophobic surface: 486.544	Hydrophilic surface: 146.273

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

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Parent related molecule:

MMs01440798
ENAMINE-ZINC03436152