MMsINC Database Search


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MMsINC code: MMs03223333

Type: Ionized
Formula: C₁₅H₉N₂O₃S-

SMILES:

s1c2c(cccc2)c(O)c1N=Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H10N2O3S/c18-13-11-3-1-2-4-12(11)21-14(13)17-16-10-7-5-9(6-8-10)15(19)20/h1-8,18H,(H,19,20)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2017 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -4.95727	SlogP: 3.3858	Reactive groups: 0

Topological Properties
Globularity: 0.0467865	Sterimol/B1: 3.18069	Sterimol/B2: 3.6345	Sterimol/B3: 3.64167
Sterimol/B4: 4.77233	Sterimol/L: 17.3355

Surface and Volume Properties
Accessible surface: 510.734	Positive charged surface: 224.602	Negative charged surface: 281.235	Volume: 256.625
Hydrophobic surface: 386.643	Hydrophilic surface: 124.091

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:

MMs03223332
PUBCHEM-ZINC05197936