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MMsINC code: MMs01715816

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(Cc1c(noc1C)C)CC(OCC(=O)Nc1ccccc1C(=O)NC1CC1)=O

InChI:

InChI=1/C20H23N3O5S/c1-12-16(13(2)28-23-12)10-29-11-19(25)27-9-18(24)22-17-6-4-3-5-15(17)20(26)21-14-7-8-14/h3-6,14H,7-11H2,1-2H3,(H,21,26)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.261 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -4.72656	SlogP: 2.86514	Reactive groups: 1

Topological Properties
Globularity: 0.0334748	Sterimol/B1: 2.35366	Sterimol/B2: 3.39265	Sterimol/B3: 6.27
Sterimol/B4: 8.41488	Sterimol/L: 21.2125

Surface and Volume Properties
Accessible surface: 742.488	Positive charged surface: 448.474	Negative charged surface: 294.014	Volume: 382.5
Hydrophobic surface: 533.022	Hydrophilic surface: 209.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.