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MMsINC code: MMs01439501

Type: Ionized
Formula: C₂₁H₁₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)COc1ccccc1-c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c22-28(25,26)18-12-10-16(11-13-18)14-23-21(24)15-27-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-13H,14-15H2,(H3,22,23,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8609 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -6.05311	SlogP: 3.2868	Reactive groups: 0

Topological Properties
Globularity: 0.0414466	Sterimol/B1: 2.51335	Sterimol/B2: 3.59441	Sterimol/B3: 3.73689
Sterimol/B4: 9.30225	Sterimol/L: 19.417

Surface and Volume Properties
Accessible surface: 677.798	Positive charged surface: 355.965	Negative charged surface: 319.238	Volume: 365.25
Hydrophobic surface: 520.937	Hydrophilic surface: 156.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01439500
ENAMINE-ZINC03434211