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ENAMINE-ZINC03269986

MMsINC code: MMs01341971

Type: Ionized
Formula: C₂₂H₂₁N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COc1c2c(ccc1C(=O)C)cccc2

InChI:

InChI=1/C22H22N2O5S/c1-15(25)19-11-8-17-4-2-3-5-20(17)22(19)29-14-21(26)24-13-12-16-6-9-18(10-7-16)30(23,27)28/h2-11H,12-14H2,1H3,(H3,23,24,26,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5087 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.485 g/mol	logS: -5.87835	SlogP: 2.75167	Reactive groups: 0

Topological Properties
Globularity: 0.0447683	Sterimol/B1: 2.30874	Sterimol/B2: 2.34847	Sterimol/B3: 5.15891
Sterimol/B4: 9.68102	Sterimol/L: 19.8085

Surface and Volume Properties
Accessible surface: 705.507	Positive charged surface: 356.137	Negative charged surface: 339.056	Volume: 387.75
Hydrophobic surface: 517.388	Hydrophilic surface: 188.119

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:

MMs01341970
ENAMINE-ZINC03269986