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MMsINC code: MMs01155060

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NCCOC

InChI:

InChI=1/C17H24N2O5S/c1-11(20)19-13(16(21)18-7-8-22-2)10-25-17(19)12-5-6-14(23-3)15(9-12)24-4/h5-6,9,13,17H,7-8,10H2,1-4H3,(H,18,21)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.047 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -2.8698	SlogP: 1.5244	Reactive groups: 0

Topological Properties
Globularity: 0.0773076	Sterimol/B1: 2.49412	Sterimol/B2: 3.65077	Sterimol/B3: 6.75095
Sterimol/B4: 6.97827	Sterimol/L: 17.6386

Surface and Volume Properties
Accessible surface: 633.483	Positive charged surface: 492.401	Negative charged surface: 141.082	Volume: 343.5
Hydrophobic surface: 515.721	Hydrophilic surface: 117.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.