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MMsINC code: MMs01156613

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NC1CC1

InChI:

InChI=1/C17H22N2O4S/c1-10(20)19-13(16(21)18-12-5-6-12)9-24-17(19)11-4-7-14(22-2)15(8-11)23-3/h4,7-8,12-13,17H,5-6,9H2,1-3H3,(H,18,21)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.483 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.27954	SlogP: 2.0404	Reactive groups: 0

Topological Properties
Globularity: 0.200728	Sterimol/B1: 2.20437	Sterimol/B2: 3.60356	Sterimol/B3: 7.00851
Sterimol/B4: 7.77207	Sterimol/L: 14.9065

Surface and Volume Properties
Accessible surface: 597.109	Positive charged surface: 433.568	Negative charged surface: 163.541	Volume: 326.75
Hydrophobic surface: 446.568	Hydrophilic surface: 150.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.