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MMsINC code: MMs00863739

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C17H20N2O5S/c1-23-14-4-3-5-15(24-2)16(14)17(20)19-11-10-12-6-8-13(9-7-12)25(18,21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0379 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.68775	SlogP: 1.32367	Reactive groups: 0

Topological Properties
Globularity: 0.0267036	Sterimol/B1: 2.35285	Sterimol/B2: 3.18961	Sterimol/B3: 3.57428
Sterimol/B4: 9.52244	Sterimol/L: 18.8544

Surface and Volume Properties
Accessible surface: 644.602	Positive charged surface: 420.831	Negative charged surface: 223.771	Volume: 328.5
Hydrophobic surface: 459.73	Hydrophilic surface: 184.872

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

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

MMs00863740
CHEMDIV-ZINC01181215