MMsINC Database Search


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

MMsINC code: MMs00222033

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C18H22N2O4S2/c1-19(15-16-7-3-2-4-8-16)25(21,22)17-9-11-18(12-10-17)26(23,24)20-13-5-6-14-20/h2-4,7-12H,5-6,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7147 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.53228	SlogP: 2.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0525153	Sterimol/B1: 2.11814	Sterimol/B2: 3.75152	Sterimol/B3: 4.98694
Sterimol/B4: 6.88398	Sterimol/L: 18.826

Surface and Volume Properties
Accessible surface: 623.157	Positive charged surface: 377.98	Negative charged surface: 245.177	Volume: 352.5
Hydrophobic surface: 513.38	Hydrophilic surface: 109.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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.