MMsINC Database Search


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MMsINC code: MMs02594583

Type: Ionized
Formula: C₁₇H₁₁N₂O₄S-

SMILES:

S1\C(=C/C=C/c2occc2)\C(=O)N=C1Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H12N2O4S/c20-15-14(5-1-3-13-4-2-10-23-13)24-17(19-15)18-12-8-6-11(7-9-12)16(21)22/h1-10H,(H,21,22)(H,18,19,20)/p-1/b3-1+,14-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9752 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -5.49653	SlogP: 2.2817	Reactive groups: 0

Topological Properties
Globularity: 1.96239e-06	Sterimol/B1: 2.18033	Sterimol/B2: 2.18967	Sterimol/B3: 3.54805
Sterimol/B4: 5.9185	Sterimol/L: 20.9604

Surface and Volume Properties
Accessible surface: 586.492	Positive charged surface: 249.813	Negative charged surface: 336.679	Volume: 298.125
Hydrophobic surface: 370.436	Hydrophilic surface: 216.056

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

search links for this molecule:

Parent related molecule:

MMs02594582
OTAVA-ZINC05374549