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MMsINC code: MMs03313581

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

SMILES:

S\C(=N/C(=O)\C=C\c1ccccc1)\Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H14N2O3S/c20-15(11-6-12-4-2-1-3-5-12)19-17(23)18-14-9-7-13(8-10-14)16(21)22/h1-11H,(H,21,22)(H2,18,19,20,23)/p-1/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3869 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.61704	SlogP: 1.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0444444	Sterimol/B1: 2.70825	Sterimol/B2: 3.47705	Sterimol/B3: 4.35141
Sterimol/B4: 7.50853	Sterimol/L: 17.7402

Surface and Volume Properties
Accessible surface: 587.757	Positive charged surface: 267.029	Negative charged surface: 320.728	Volume: 300.375
Hydrophobic surface: 393.923	Hydrophilic surface: 193.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03313580
PUBCHEM-ZINC05581834