MMsINC Database Search


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MMsINC code: MMs01359769

Type: Neutral
Formula: C₁₃H₁₅NO₂S

SMILES:

s1c2c(nc1COC(=O)CCCC)cccc2

InChI:

InChI=1/C13H15NO2S/c1-2-3-8-13(15)16-9-12-14-10-6-4-5-7-11(10)17-12/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8267 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.52311	SlogP: 3.7961	Reactive groups: 1

Topological Properties
Globularity: 0.0425417	Sterimol/B1: 3.04684	Sterimol/B2: 3.32698	Sterimol/B3: 3.77561
Sterimol/B4: 4.2698	Sterimol/L: 17.6403

Surface and Volume Properties
Accessible surface: 504.131	Positive charged surface: 310.476	Negative charged surface: 193.656	Volume: 239.25
Hydrophobic surface: 413.027	Hydrophilic surface: 91.104

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.