MMsINC Database Search


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MMsINC code: MMs01481608

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

s1cc(CC(C)C)c(C(OCC)=O)c1NC(=O)COC(=O)c1ccncc1

InChI:

InChI=1/C19H22N2O5S/c1-4-25-19(24)16-14(9-12(2)3)11-27-17(16)21-15(22)10-26-18(23)13-5-7-20-8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3721 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.88498	SlogP: 3.31377	Reactive groups: 0

Topological Properties
Globularity: 0.0324854	Sterimol/B1: 2.50111	Sterimol/B2: 2.73723	Sterimol/B3: 4.95904
Sterimol/B4: 8.94557	Sterimol/L: 19.7358

Surface and Volume Properties
Accessible surface: 676.844	Positive charged surface: 438.962	Negative charged surface: 237.883	Volume: 361.75
Hydrophobic surface: 493.456	Hydrophilic surface: 183.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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.