MMsINC Database Search


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MMsINC code: MMs01553570

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

s1c(NC(=O)COC(=O)c2ccccc2NC)c(cc1CC)C(OCC)=O

InChI:

InChI=1/C19H22N2O5S/c1-4-12-10-14(19(24)25-5-2)17(27-12)21-16(22)11-26-18(23)13-8-6-7-9-15(13)20-3/h6-10,20H,4-5,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2453 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.74861	SlogP: 3.32437	Reactive groups: 0

Topological Properties
Globularity: 0.0129507	Sterimol/B1: 2.03557	Sterimol/B2: 2.4129	Sterimol/B3: 3.51416
Sterimol/B4: 10.0883	Sterimol/L: 18.7283

Surface and Volume Properties
Accessible surface: 699.432	Positive charged surface: 481.263	Negative charged surface: 218.169	Volume: 361.875
Hydrophobic surface: 542.534	Hydrophilic surface: 156.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.