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MMsINC code: MMs01636922

Type: Ionized
Formula: C₁₇H₁₉N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])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,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4703 kcal/mol

Physical Properties
Molecular Weight: 363.414 g/mol	logS: -3.71214	SlogP: 1.64787	Reactive groups: 0

Topological Properties
Globularity: 0.0320312	Sterimol/B1: 3.02983	Sterimol/B2: 3.92813	Sterimol/B3: 5.4937
Sterimol/B4: 6.15111	Sterimol/L: 18.6572

Surface and Volume Properties
Accessible surface: 630.243	Positive charged surface: 393.469	Negative charged surface: 236.775	Volume: 330.625
Hydrophobic surface: 471.419	Hydrophilic surface: 158.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01636921
ENAMINE-ZINC05704815