MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01564546

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)COC(=O)c2cccc(C)c2O)cc1

InChI:

InChI=1/C18H20N2O6S/c1-12-5-4-6-15(17(12)22)18(23)26-11-16(21)19-13-7-9-14(10-8-13)27(24,25)20(2)3/h4-10,22H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4196 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -3.47512	SlogP: 1.74642	Reactive groups: 0

Topological Properties
Globularity: 0.0193822	Sterimol/B1: 3.17856	Sterimol/B2: 4.21736	Sterimol/B3: 4.42221
Sterimol/B4: 4.66725	Sterimol/L: 21.2918

Surface and Volume Properties
Accessible surface: 659.465	Positive charged surface: 422.816	Negative charged surface: 236.649	Volume: 348.875
Hydrophobic surface: 488.044	Hydrophilic surface: 171.421

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.