MMsINC Database Search


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MMsINC code: MMs02261383

Type: Ionized
Formula: C₁₅H₁₀N₂O₄S-2

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12N2O4S/c18-13(19)9-1-5-11(6-2-9)16-15(22)17-12-7-3-10(4-8-12)14(20)21/h1-8H,(H,18,19)(H,20,21)(H2,16,17,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7453 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -4.92839	SlogP: 0.2225	Reactive groups: 0

Topological Properties
Globularity: 0.0245252	Sterimol/B1: 2.17382	Sterimol/B2: 2.44189	Sterimol/B3: 3.44446
Sterimol/B4: 5.48204	Sterimol/L: 18.6826

Surface and Volume Properties
Accessible surface: 528.118	Positive charged surface: 214.26	Negative charged surface: 313.858	Volume: 275.75
Hydrophobic surface: 264.766	Hydrophilic surface: 263.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02261382
NCID-ZINC01610540