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CHEMDIV-ZINC01028304

MMsINC code: MMs00861684

Type: Ionized
Formula: C₂₀H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H22N2O5S/c1-14-5-6-16(13-18(14)28(26,27)22-11-3-2-4-12-22)19(23)21-17-9-7-15(8-10-17)20(24)25/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.336 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -4.4129	SlogP: 1.78542	Reactive groups: 0

Topological Properties
Globularity: 0.0874293	Sterimol/B1: 2.20093	Sterimol/B2: 3.45055	Sterimol/B3: 5.18201
Sterimol/B4: 8.54747	Sterimol/L: 17.8835

Surface and Volume Properties
Accessible surface: 638.225	Positive charged surface: 348.727	Negative charged surface: 289.498	Volume: 363.125
Hydrophobic surface: 450.661	Hydrophilic surface: 187.564

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:

MMs00861683
CHEMDIV-ZINC01028304