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MMsINC code: MMs02652464

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

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)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9576 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.55403	SlogP: 1.5765	Reactive groups: 0

Topological Properties
Globularity: 0.0532007	Sterimol/B1: 3.0044	Sterimol/B2: 3.43975	Sterimol/B3: 4.03628
Sterimol/B4: 5.97374	Sterimol/L: 18.849

Surface and Volume Properties
Accessible surface: 590.227	Positive charged surface: 265.702	Negative charged surface: 324.526	Volume: 302.375
Hydrophobic surface: 373.157	Hydrophilic surface: 217.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02652463
PUBCHEM-ZINC00309839