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MMsINC code: MMs02602045

Type: Ionized
Formula: C₁₇H₁₁N₂O₄S-

SMILES:

S\1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N/c1ccc(O)cc1

InChI:

InChI=1/C17H12N2O4S/c20-13-7-5-12(6-8-13)18-17-19-15(21)14(24-17)9-10-1-3-11(4-2-10)16(22)23/h1-9,20H,(H,22,23)(H,18,19,21)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6054 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.87719	SlogP: 1.6473	Reactive groups: 0

Topological Properties
Globularity: 0.0456019	Sterimol/B1: 2.98699	Sterimol/B2: 3.84761	Sterimol/B3: 4.66273
Sterimol/B4: 5.21096	Sterimol/L: 18.4512

Surface and Volume Properties
Accessible surface: 566.199	Positive charged surface: 263.665	Negative charged surface: 302.533	Volume: 296.375
Hydrophobic surface: 313.674	Hydrophilic surface: 252.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02602044
OTAVA-ZINC05555330