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MMsINC code: MMs02593387

Type: Ionized
Formula: C₁₈H₁₃N₂O₄S-

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H14N2O4S/c1-24-12-8-6-11(7-9-12)10-15-16(21)20-18(25-15)19-14-5-3-2-4-13(14)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1605 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -5.28952	SlogP: 2.1411	Reactive groups: 0

Topological Properties
Globularity: 0.0232804	Sterimol/B1: 2.49533	Sterimol/B2: 4.07801	Sterimol/B3: 4.30889
Sterimol/B4: 6.67769	Sterimol/L: 19.2805

Surface and Volume Properties
Accessible surface: 592.741	Positive charged surface: 318.011	Negative charged surface: 274.73	Volume: 314
Hydrophobic surface: 404.018	Hydrophilic surface: 188.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02593386
OTAVA-ZINC05372550