MMsINC Database Search


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MMsINC code: MMs02594559

Type: Ionized
Formula: C₁₉H₁₂N₃O₄S-

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C19H13N3O4S/c23-15-6-5-11(8-13(15)18(25)26)21-19-22-17(24)16(27-19)7-10-9-20-14-4-2-1-3-12(10)14/h1-9,20,23H,(H,25,26)(H,21,22,24)/p-1/b16-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.532 kcal/mol

Physical Properties
Molecular Weight: 378.388 g/mol	logS: -5.16709	SlogP: 2.3194	Reactive groups: 0

Topological Properties
Globularity: 0.0143239	Sterimol/B1: 2.097	Sterimol/B2: 3.35842	Sterimol/B3: 3.9648
Sterimol/B4: 5.78332	Sterimol/L: 19.6283

Surface and Volume Properties
Accessible surface: 605.106	Positive charged surface: 277.451	Negative charged surface: 322.15	Volume: 324.625
Hydrophobic surface: 330.906	Hydrophilic surface: 274.2

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02594558
OTAVA-ZINC05374510