MMsINC Database Search


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MMsINC code: MMs02685519

Type: Ionized
Formula: C₁₉H₁₂NO₂S-

SMILES:

s1ccc(C)c1-c1nc2c(c3c(cc2)cccc3)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H13NO2S/c1-11-8-9-23-18(11)16-10-14(19(21)22)17-13-5-3-2-4-12(13)6-7-15(17)20-16/h2-10H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1962 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -6.25935	SlogP: 3.78842	Reactive groups: 0

Topological Properties
Globularity: 0.0345271	Sterimol/B1: 2.31812	Sterimol/B2: 3.07112	Sterimol/B3: 4.43819
Sterimol/B4: 7.0778	Sterimol/L: 15.8262

Surface and Volume Properties
Accessible surface: 523.19	Positive charged surface: 216.195	Negative charged surface: 290.808	Volume: 293.875
Hydrophobic surface: 435.612	Hydrophilic surface: 87.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02685518
PUBCHEM-ZINC00448289