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MMsINC code: MMs00863740

Type: Ionized
Formula: C₁₇H₁₉N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])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,(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)=75.5401 kcal/mol

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

Topological Properties
Globularity: 0.0402812	Sterimol/B1: 2.30811	Sterimol/B2: 3.10892	Sterimol/B3: 3.70069
Sterimol/B4: 9.00473	Sterimol/L: 18.4743

Surface and Volume Properties
Accessible surface: 626.071	Positive charged surface: 388.938	Negative charged surface: 237.133	Volume: 328.875
Hydrophobic surface: 480.878	Hydrophilic surface: 145.193

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:

MMs00863739
CHEMDIV-ZINC01181215