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ASINEX-ZINC04853269

MMsINC code: MMs00382864

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C17H16N2O4S/c1-11(17(22)23)18-16(21)14(10-13-8-5-9-24-13)19-15(20)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,21)(H,19,20)(H,22,23)/p-1/b14-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3362 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.43302	SlogP: 0.7736	Reactive groups: 0

Topological Properties
Globularity: 0.049386	Sterimol/B1: 2.35925	Sterimol/B2: 2.86571	Sterimol/B3: 4.74913
Sterimol/B4: 9.2829	Sterimol/L: 15.8136

Surface and Volume Properties
Accessible surface: 573.985	Positive charged surface: 266.003	Negative charged surface: 307.982	Volume: 313.75
Hydrophobic surface: 420.945	Hydrophilic surface: 153.04

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:

MMs00382863
ASINEX-ZINC04853269