MMsINC Database Search


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

MMsINC code: MMs01508449

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCC1CCCCC1

InChI:

InChI=1/C18H28N2O3S/c1-3-20(4-2)24(22,23)17-12-10-16(11-13-17)18(21)19-14-15-8-6-5-7-9-15/h10-13,15H,3-9,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9836 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -4.27336	SlogP: 3.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0390933	Sterimol/B1: 2.56833	Sterimol/B2: 2.7008	Sterimol/B3: 4.96236
Sterimol/B4: 7.10807	Sterimol/L: 18.7732

Surface and Volume Properties
Accessible surface: 622.294	Positive charged surface: 416.844	Negative charged surface: 205.45	Volume: 346
Hydrophobic surface: 489.435	Hydrophilic surface: 132.859

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.