MMsINC Database Search


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MMsINC code: MMs00908116

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(C(CC)C(=O)N1CCOCC1)c1ncccc1C(OC(C)C)=O

InChI:

InChI=1/C17H24N2O4S/c1-4-14(16(20)19-8-10-22-11-9-19)24-15-13(6-5-7-18-15)17(21)23-12(2)3/h5-7,12,14H,4,8-11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0611 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -3.38259	SlogP: 2.3763	Reactive groups: 0

Topological Properties
Globularity: 0.090124	Sterimol/B1: 2.51157	Sterimol/B2: 2.79314	Sterimol/B3: 4.73184
Sterimol/B4: 9.09567	Sterimol/L: 15.9429

Surface and Volume Properties
Accessible surface: 601.775	Positive charged surface: 437.941	Negative charged surface: 163.835	Volume: 335.625
Hydrophobic surface: 464.381	Hydrophilic surface: 137.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.