MMsINC Database Search


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

MMsINC code: MMs01083426

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S₂

SMILES:

S(=O)(=O)(CCC(=O)N)c1ccc(cc1)-c1ccc(S(=O)(=O)CCC(=O)N)cc1

InChI:

InChI=1/C18H20N2O6S2/c19-17(21)9-11-27(23,24)15-5-1-13(2-6-15)14-3-7-16(8-4-14)28(25,26)12-10-18(20)22/h1-8H,9-12H2,(H2,19,21)(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8351 kcal/mol

Physical Properties
Molecular Weight: 424.498 g/mol	logS: -4.4136	SlogP: 0.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0394714	Sterimol/B1: 2.4172	Sterimol/B2: 2.42226	Sterimol/B3: 4.83326
Sterimol/B4: 5.95583	Sterimol/L: 21.8481

Surface and Volume Properties
Accessible surface: 678.212	Positive charged surface: 349.863	Negative charged surface: 317.278	Volume: 357.5
Hydrophobic surface: 342.835	Hydrophilic surface: 335.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.