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CHEMBLOCK-ZINC04689408

MMsINC code: MMs00569355

Type: Ionized
Formula: C₂₁H₂₁N₂O₅S-

SMILES:

S(CC(=O)NC(CC(=O)[O-])c1ccc(OC(C)C)cc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C21H22N2O5S/c1-13(2)27-15-9-7-14(8-10-15)17(11-20(25)26)22-19(24)12-29-21-23-16-5-3-4-6-18(16)28-21/h3-10,13,17H,11-12H2,1-2H3,(H,22,24)(H,25,26)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6323 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -6.42151	SlogP: 2.8001	Reactive groups: 0

Topological Properties
Globularity: 0.0467519	Sterimol/B1: 2.05976	Sterimol/B2: 4.01098	Sterimol/B3: 4.28402
Sterimol/B4: 9.96303	Sterimol/L: 20.6534

Surface and Volume Properties
Accessible surface: 712.771	Positive charged surface: 389.877	Negative charged surface: 322.895	Volume: 381.5
Hydrophobic surface: 464.927	Hydrophilic surface: 247.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

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Parent related molecule:

MMs00569354
CHEMBLOCK-ZINC04689408