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PUBCHEM-ZINC02979076

MMsINC code: MMs02972250

Type: Ionized
Formula: C₂₃H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O5S/c1-16-11-13-18(14-12-16)31(29,30)25(21-10-6-3-7-17(21)2)15-22(26)24-20-9-5-4-8-19(20)23(27)28/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 437.496 g/mol	logS: -5.98297	SlogP: 2.50094	Reactive groups: 0

Topological Properties
Globularity: 0.117751	Sterimol/B1: 2.77123	Sterimol/B2: 4.47011	Sterimol/B3: 4.81118
Sterimol/B4: 8.94292	Sterimol/L: 18.5078

Surface and Volume Properties
Accessible surface: 678.723	Positive charged surface: 347.708	Negative charged surface: 331.015	Volume: 400.875
Hydrophobic surface: 534.446	Hydrophilic surface: 144.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02972249
PUBCHEM-ZINC02979076