MMsINC Database Search


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

MMsINC code: MMs02933194

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)NCCCC)cc1)c1ccccc1

InChI:

InChI=1/C16H20N2O4S2/c1-2-3-13-17-23(19,20)16-11-9-14(10-12-16)18-24(21,22)15-7-5-4-6-8-15/h4-12,17-18H,2-3,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0599 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.9289	SlogP: 2.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0697138	Sterimol/B1: 3.44665	Sterimol/B2: 4.13296	Sterimol/B3: 4.42873
Sterimol/B4: 6.00263	Sterimol/L: 17.9001

Surface and Volume Properties
Accessible surface: 604.263	Positive charged surface: 340.546	Negative charged surface: 263.717	Volume: 324.5
Hydrophobic surface: 417.6	Hydrophilic surface: 186.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.