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MMsINC code: MMs01636921

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N)c1cc(C(=O)NCCc2ccc(OC)cc2)c(OC)cc1

InChI:

InChI=1/C17H20N2O5S/c1-23-13-5-3-12(4-6-13)9-10-19-17(20)15-11-14(25(18,21)22)7-8-16(15)24-2/h3-8,11H,9-10H2,1-2H3,(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)=61.9339 kcal/mol

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

Topological Properties
Globularity: 0.0413218	Sterimol/B1: 2.81572	Sterimol/B2: 4.62719	Sterimol/B3: 5.81618
Sterimol/B4: 5.90384	Sterimol/L: 18.6415

Surface and Volume Properties
Accessible surface: 631.318	Positive charged surface: 419.36	Negative charged surface: 211.957	Volume: 327.625
Hydrophobic surface: 445.209	Hydrophilic surface: 186.109

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

MMs01636922
ENAMINE-ZINC05704815