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MMsINC code: MMs02627712

Type: Ionized
Formula: C₁₇H₁₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C17H20N2O4S/c1-13(23-15-5-3-2-4-6-15)17(20)19-12-11-14-7-9-16(10-8-14)24(18,21)22/h2-10,13H,11-12H2,1H3,(H3,18,19,20,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1549 kcal/mol

Physical Properties
Molecular Weight: 347.415 g/mol	logS: -4.01541	SlogP: 1.78437	Reactive groups: 0

Topological Properties
Globularity: 0.0414519	Sterimol/B1: 1.969	Sterimol/B2: 3.53301	Sterimol/B3: 3.99035
Sterimol/B4: 6.13871	Sterimol/L: 20.7185

Surface and Volume Properties
Accessible surface: 622.159	Positive charged surface: 324.415	Negative charged surface: 297.744	Volume: 321.25
Hydrophobic surface: 452.49	Hydrophilic surface: 169.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02627711
PUBCHEM-ZINC00031771