MMsINC Database Search


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MMsINC code: MMs02593510

Type: Ionized
Formula: C₁₈H₁₀N₂O₅S-2

SMILES:

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

InChI:

InChI=1/C18H12N2O5S/c21-15-14(9-10-5-7-11(8-6-10)16(22)23)26-18(20-15)19-13-4-2-1-3-12(13)17(24)25/h1-9H,(H,22,23)(H,24,25)(H,19,20,21)/p-2/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1639 kcal/mol

Physical Properties
Molecular Weight: 366.353 g/mol	logS: -5.46899	SlogP: 0.496	Reactive groups: 0

Topological Properties
Globularity: 0.0385772	Sterimol/B1: 3.64089	Sterimol/B2: 3.64773	Sterimol/B3: 5.50791
Sterimol/B4: 5.65458	Sterimol/L: 17.5917

Surface and Volume Properties
Accessible surface: 575.986	Positive charged surface: 248.223	Negative charged surface: 327.763	Volume: 310.75
Hydrophobic surface: 310.417	Hydrophilic surface: 265.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02593509
OTAVA-ZINC05372890