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ASINEX-ZINC00811627

MMsINC code: MMs00175593

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(ccc1C)C

InChI:

InChI=1/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9854 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.23281	SlogP: 1.42421	Reactive groups: 0

Topological Properties
Globularity: 0.155646	Sterimol/B1: 2.17064	Sterimol/B2: 2.59001	Sterimol/B3: 6.18264
Sterimol/B4: 7.58166	Sterimol/L: 14.9174

Surface and Volume Properties
Accessible surface: 581.206	Positive charged surface: 315.777	Negative charged surface: 262.218	Volume: 337.625
Hydrophobic surface: 425.161	Hydrophilic surface: 156.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00175592
ASINEX-ZINC00811627