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ASINEX-ZINC00811624

MMsINC code: MMs00175589

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2954 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: 0.12984	Sterimol/B1: 3.61368	Sterimol/B2: 4.24665	Sterimol/B3: 4.55968
Sterimol/B4: 5.31948	Sterimol/L: 15.9364

Surface and Volume Properties
Accessible surface: 593.91	Positive charged surface: 312.283	Negative charged surface: 278.485	Volume: 341.5
Hydrophobic surface: 426.984	Hydrophilic surface: 166.926

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:

MMs00175588
ASINEX-ZINC00811624