MMsINC Database Search


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

MMsINC code: MMs01561476

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCC1

InChI:

InChI=1/C18H26N2O3S2/c21-18(14-24-16-6-2-3-7-16)19-15-8-10-17(11-9-15)25(22,23)20-12-4-1-5-13-20/h8-11,16H,1-7,12-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8549 kcal/mol

Physical Properties
Molecular Weight: 382.549 g/mol	logS: -4.20248	SlogP: 3.4755	Reactive groups: 0

Topological Properties
Globularity: 0.0370854	Sterimol/B1: 3.63784	Sterimol/B2: 4.20513	Sterimol/B3: 4.50409
Sterimol/B4: 4.53589	Sterimol/L: 20.9535

Surface and Volume Properties
Accessible surface: 654.36	Positive charged surface: 442.58	Negative charged surface: 211.78	Volume: 358.25
Hydrophobic surface: 532.322	Hydrophilic surface: 122.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.