MMsINC Database Search


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MMsINC code: MMs01653821

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

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

InChI:

InChI=1/C20H24N2O6S/c1-5-13-12(4)29-18(16(13)20(25)27-7-3)22-15(23)11-28-19(24)14-9-8-10-21-17(14)26-6-2/h8-10H,5-7,11H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9886 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.85678	SlogP: 3.38479	Reactive groups: 0

Topological Properties
Globularity: 0.0273212	Sterimol/B1: 2.14327	Sterimol/B2: 4.9494	Sterimol/B3: 5.0458
Sterimol/B4: 7.8887	Sterimol/L: 19.2492

Surface and Volume Properties
Accessible surface: 741.188	Positive charged surface: 506.69	Negative charged surface: 234.498	Volume: 389.625
Hydrophobic surface: 558.732	Hydrophilic surface: 182.456

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.