MMsINC Database Search


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MMsINC code: MMs00998792

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

S(c1c2c([nH]c1C(OC)=O)cccc2)c1ccccc1

InChI:

InChI=1/C16H13NO2S/c1-19-16(18)14-15(20-11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0891 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -5.05469	SlogP: 4.1057	Reactive groups: 0

Topological Properties
Globularity: 0.159379	Sterimol/B1: 2.36851	Sterimol/B2: 4.01844	Sterimol/B3: 4.23003
Sterimol/B4: 9.41901	Sterimol/L: 12.8791

Surface and Volume Properties
Accessible surface: 506.399	Positive charged surface: 298.263	Negative charged surface: 205.156	Volume: 268.625
Hydrophobic surface: 451.54	Hydrophilic surface: 54.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.