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ASINEX-ZINC00811626

MMsINC code: MMs00175591

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C19H20N2O4S/c1-12-7-8-15(9-13(12)2)26(24,25)21-18(19(22)23)10-14-11-20-17-6-4-3-5-16(14)17/h3-9,11,18,20-21H,10H2,1-2H3,(H,22,23)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9827 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.54626	SlogP: 1.42421	Reactive groups: 0

Topological Properties
Globularity: 0.314018	Sterimol/B1: 3.87875	Sterimol/B2: 4.20443	Sterimol/B3: 4.57975
Sterimol/B4: 7.16437	Sterimol/L: 12.915

Surface and Volume Properties
Accessible surface: 526.712	Positive charged surface: 280.625	Negative charged surface: 243.744	Volume: 339.5
Hydrophobic surface: 346.618	Hydrophilic surface: 180.094

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:

MMs00175590
ASINEX-ZINC00811626