MMsINC Database Search


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MMsINC code: MMs00915187

Type: Neutral
Formula: C₁₄H₉NO₂S

SMILES:

s1c2cc(ccc2nc1-c1ccccc1)C(O)=O

InChI:

InChI=1/C14H9NO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4827 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -4.72505	SlogP: 3.6615	Reactive groups: 0

Topological Properties
Globularity: 1.35922e-07	Sterimol/B1: 2.1777	Sterimol/B2: 2.1923	Sterimol/B3: 3.88036
Sterimol/B4: 4.08405	Sterimol/L: 16.1958

Surface and Volume Properties
Accessible surface: 462.326	Positive charged surface: 230.765	Negative charged surface: 231.561	Volume: 229.25
Hydrophobic surface: 339.395	Hydrophilic surface: 122.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00915188
CHEMDIV-ZINC03656650