MMsINC Database Search


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MMsINC code: MMs01353239

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

s1c(C)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)c1cccnc1OCC

InChI:

InChI=1/C19H22N2O6S/c1-5-25-16-13(8-7-9-20-16)18(23)27-10-14(22)21-17-15(19(24)26-6-2)11(3)12(4)28-17/h7-9H,5-6,10H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4683 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -4.34156	SlogP: 3.13084	Reactive groups: 0

Topological Properties
Globularity: 0.0200878	Sterimol/B1: 3.12578	Sterimol/B2: 3.75558	Sterimol/B3: 3.81467
Sterimol/B4: 8.8704	Sterimol/L: 18.1975

Surface and Volume Properties
Accessible surface: 723.294	Positive charged surface: 478.883	Negative charged surface: 244.411	Volume: 372.375
Hydrophobic surface: 559.419	Hydrophilic surface: 163.875

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.