MMsINC Database Search


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MMsINC code: MMs00467232

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NC(CC)C

InChI:

InChI=1/C17H22N2O4S/c1-5-9(2)18-15(20)11-8-24-17-10-6-7-12(22-3)14(23-4)13(10)16(21)19(11)17/h6-7,9,11,17H,5,8H2,1-4H3,(H,18,20)/t9-,11+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.551 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.69839	SlogP: 2.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0559149	Sterimol/B1: 2.19457	Sterimol/B2: 4.67549	Sterimol/B3: 5.32285
Sterimol/B4: 5.65082	Sterimol/L: 17.7112

Surface and Volume Properties
Accessible surface: 596.416	Positive charged surface: 438.204	Negative charged surface: 158.211	Volume: 324.875
Hydrophobic surface: 450.873	Hydrophilic surface: 145.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.