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MMsINC code: MMs01111977

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S1C(C)(C)C(NC1NC(=O)c1c(OC)cccc1OC)C(O)=O

InChI:

InChI=1/C15H20N2O5S/c1-15(2)11(13(19)20)16-14(23-15)17-12(18)10-8(21-3)6-5-7-9(10)22-4/h5-7,11,14,16H,1-4H3,(H,17,18)(H,19,20)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2861 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.62618	SlogP: 1.2854	Reactive groups: 0

Topological Properties
Globularity: 0.0852443	Sterimol/B1: 2.09964	Sterimol/B2: 5.73018	Sterimol/B3: 5.99613
Sterimol/B4: 6.21982	Sterimol/L: 14.9808

Surface and Volume Properties
Accessible surface: 581.566	Positive charged surface: 404.776	Negative charged surface: 176.791	Volume: 304.875
Hydrophobic surface: 371.983	Hydrophilic surface: 209.583

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01111978
CHEMSTAR-ZINC04442458