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MMsINC code: MMs02173969

Type: Ionized
Formula: C₁₈H₂₀N₃O₅S-

SMILES:

S(CC(=O)Nc1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1)CC(=O)[O-]

InChI:

InChI=1/C18H21N3O5S/c1-4-26-18(25)17-11(2)20-21(12(17)3)14-7-5-13(6-8-14)19-15(22)9-27-10-16(23)24/h5-8H,4,9-10H2,1-3H3,(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5616 kcal/mol

Physical Properties
Molecular Weight: 390.44 g/mol	logS: -4.32477	SlogP: 1.08744	Reactive groups: 0

Topological Properties
Globularity: 0.0119951	Sterimol/B1: 2.53115	Sterimol/B2: 3.17488	Sterimol/B3: 4.57208
Sterimol/B4: 4.61611	Sterimol/L: 22.4586

Surface and Volume Properties
Accessible surface: 670.928	Positive charged surface: 376.389	Negative charged surface: 294.539	Volume: 357.25
Hydrophobic surface: 438.616	Hydrophilic surface: 232.312

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

MMs02173968
MAYBRIDGE-ZINC04390265