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MMsINC code: MMs01511246

Type: Ionized
Formula: C₁₇H₁₉N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O5S/c1-23-14-4-6-15(7-5-14)24-12-17(20)19-11-10-13-2-8-16(9-3-13)25(18,21)22/h2-9H,10-12H2,1H3,(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)=70.5327 kcal/mol

Physical Properties
Molecular Weight: 363.414 g/mol	logS: -3.73858	SlogP: 1.40447	Reactive groups: 0

Topological Properties
Globularity: 0.0226157	Sterimol/B1: 2.10313	Sterimol/B2: 3.60359	Sterimol/B3: 3.69346
Sterimol/B4: 5.57128	Sterimol/L: 23.0504

Surface and Volume Properties
Accessible surface: 656.241	Positive charged surface: 379.983	Negative charged surface: 276.258	Volume: 328.625
Hydrophobic surface: 478.654	Hydrophilic surface: 177.587

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

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Parent related molecule:

MMs01511245
ENAMINE-ZINC03565722