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MMsINC code: MMs00279502

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(O)=O)=C(C1)C=C

InChI:

InChI=1/C17H16N2O4S/c1-2-11-9-24-16-13(15(21)19(16)14(11)17(22)23)18-12(20)8-10-6-4-3-5-7-10/h2-7,13,16H,1,8-9H2,(H,18,20)(H,22,23)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.762 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.21583	SlogP: 1.15367	Reactive groups: 0

Topological Properties
Globularity: 0.0478928	Sterimol/B1: 2.87836	Sterimol/B2: 3.39291	Sterimol/B3: 4.27022
Sterimol/B4: 5.39301	Sterimol/L: 18.3202

Surface and Volume Properties
Accessible surface: 578.343	Positive charged surface: 311.865	Negative charged surface: 232.469	Volume: 307
Hydrophobic surface: 351.962	Hydrophilic surface: 226.381

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs00279503
ASINEX-ZINC02858579