MMsINC Database Search


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MMsINC code: MMs01264966

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

s1cccc1CNC(=O)COc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H15NO2S/c19-17(18-11-14-7-4-10-21-14)12-20-16-9-3-6-13-5-1-2-8-15(13)16/h1-10H,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1011 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -5.06028	SlogP: 3.8629	Reactive groups: 0

Topological Properties
Globularity: 0.0193424	Sterimol/B1: 3.31202	Sterimol/B2: 3.36597	Sterimol/B3: 3.89542
Sterimol/B4: 6.46123	Sterimol/L: 17.9777

Surface and Volume Properties
Accessible surface: 557.913	Positive charged surface: 288.367	Negative charged surface: 258.475	Volume: 285
Hydrophobic surface: 499.098	Hydrophilic surface: 58.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.