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MMsINC code: MMs02652463

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H14N2O3S/c20-15(10-9-12-5-2-1-3-6-12)19-17(23)18-14-8-4-7-13(11-14)16(21)22/h1-11H,(H,21,22)(H2,18,19,20,23)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.662 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.29358	SlogP: 2.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0140419	Sterimol/B1: 2.49847	Sterimol/B2: 3.57568	Sterimol/B3: 4.27222
Sterimol/B4: 4.64122	Sterimol/L: 18.8726

Surface and Volume Properties
Accessible surface: 571.419	Positive charged surface: 292.253	Negative charged surface: 279.165	Volume: 297.75
Hydrophobic surface: 362.511	Hydrophilic surface: 208.908

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

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

MMs02652464
PUBCHEM-ZINC00309839