MMsINC Database Search


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MMsINC code: MMs00196557

Type: Neutral
Formula: C₁₈H₂₈N₂O₆S

SMILES:

S(=O)(=O)(NC(C(=O)N1CCOCCOCCOCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O6S/c1-15-3-5-17(6-4-15)27(22,23)19-16(2)18(21)20-7-9-24-11-13-26-14-12-25-10-8-20/h3-6,16,19H,7-14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.958 kcal/mol

Physical Properties
Molecular Weight: 400.496 g/mol	logS: -2.66733	SlogP: 0.55382	Reactive groups: 0

Topological Properties
Globularity: 0.376419	Sterimol/B1: 2.54195	Sterimol/B2: 4.13755	Sterimol/B3: 4.33161
Sterimol/B4: 10.0598	Sterimol/L: 12.2854

Surface and Volume Properties
Accessible surface: 565.611	Positive charged surface: 394.657	Negative charged surface: 170.954	Volume: 369.25
Hydrophobic surface: 436.528	Hydrophilic surface: 129.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.