MMsINC Database Search


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MMsINC code: MMs01603717

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)COC(=O)c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C20H18N2O5S/c1-22(28(2,25)26)16-10-7-15(8-11-16)19(23)13-27-20(24)18-12-9-14-5-3-4-6-17(14)21-18/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.62 kcal/mol

Physical Properties
Molecular Weight: 398.439 g/mol	logS: -4.52088	SlogP: 2.6703	Reactive groups: 0

Topological Properties
Globularity: 0.00857981	Sterimol/B1: 2.54585	Sterimol/B2: 2.87027	Sterimol/B3: 3.88634
Sterimol/B4: 6.2942	Sterimol/L: 21.0111

Surface and Volume Properties
Accessible surface: 649.518	Positive charged surface: 351.471	Negative charged surface: 293.407	Volume: 355
Hydrophobic surface: 486.827	Hydrophilic surface: 162.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.