MMsINC Database Search


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

MMsINC code: MMs00215138

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C18H22N2O4S2/c21-25(22,19-15-16-7-3-1-4-8-16)17-9-11-18(12-10-17)26(23,24)20-13-5-2-6-14-20/h1,3-4,7-12,19H,2,5-6,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8564 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.65847	SlogP: 2.6061	Reactive groups: 0

Topological Properties
Globularity: 0.060035	Sterimol/B1: 3.32003	Sterimol/B2: 3.41971	Sterimol/B3: 5.16782
Sterimol/B4: 5.91421	Sterimol/L: 19.8126

Surface and Volume Properties
Accessible surface: 638.622	Positive charged surface: 359.822	Negative charged surface: 278.801	Volume: 348.375
Hydrophobic surface: 502.188	Hydrophilic surface: 136.434

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.