MMsINC Database Search


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MMsINC code: MMs00081671

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(CCC(O)=O)c1c2c(nc(C)c1CCC)cccc2

InChI:

InChI=1/C16H19NO2S/c1-3-6-12-11(2)17-14-8-5-4-7-13(14)16(12)20-10-9-15(18)19/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1465 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.37688	SlogP: 4.06249	Reactive groups: 0

Topological Properties
Globularity: 0.14077	Sterimol/B1: 2.09059	Sterimol/B2: 2.50015	Sterimol/B3: 4.63228
Sterimol/B4: 10.5247	Sterimol/L: 13.1099

Surface and Volume Properties
Accessible surface: 529.774	Positive charged surface: 320.005	Negative charged surface: 205.774	Volume: 284.25
Hydrophobic surface: 370.118	Hydrophilic surface: 159.656

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

MMs00081672
ASINEX-ZINC00140929