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MMsINC code: MMs01899042

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(CC(O)=O)c1c2c(nc(C)c1CCCC)c(OC)ccc2

InChI:

InChI=1/C17H21NO3S/c1-4-5-7-12-11(2)18-16-13(8-6-9-14(16)21-3)17(12)22-10-15(19)20/h6,8-9H,4-5,7,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2129 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -5.06056	SlogP: 4.07109	Reactive groups: 0

Topological Properties
Globularity: 0.100844	Sterimol/B1: 2.41756	Sterimol/B2: 3.09633	Sterimol/B3: 5.03053
Sterimol/B4: 9.41245	Sterimol/L: 15.1368

Surface and Volume Properties
Accessible surface: 576.791	Positive charged surface: 388.111	Negative charged surface: 184.935	Volume: 310.375
Hydrophobic surface: 411.821	Hydrophilic surface: 164.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01899043
IBS-ZINC04825504