MMsINC Database Search


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MMsINC code: MMs01328265

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

s1c2c(nc1COC(=O)Cc1ccccc1)cccc2

InChI:

InChI=1/C16H13NO2S/c18-16(10-12-6-2-1-3-7-12)19-11-15-17-13-8-4-5-9-14(13)20-15/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9944 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -4.11291	SlogP: 3.84857	Reactive groups: 1

Topological Properties
Globularity: 0.0274537	Sterimol/B1: 3.00433	Sterimol/B2: 3.43246	Sterimol/B3: 3.83319
Sterimol/B4: 4.09533	Sterimol/L: 18.1534

Surface and Volume Properties
Accessible surface: 534.786	Positive charged surface: 294.243	Negative charged surface: 240.542	Volume: 266.875
Hydrophobic surface: 471.909	Hydrophilic surface: 62.877

Pharmacophoric Properties
Hydrogen bond donors: 0	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.