MMsINC Database Search


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

MMsINC code: MMs01635703

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H26N2O3S/c1-5-14(6-2)17-16(19)13-9-11-15(12-10-13)22(20,21)18(7-3)8-4/h9-12,14H,5-8H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9075 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.15695	SlogP: 2.6355	Reactive groups: 0

Topological Properties
Globularity: 0.0830648	Sterimol/B1: 2.38427	Sterimol/B2: 3.58815	Sterimol/B3: 4.40488
Sterimol/B4: 6.86054	Sterimol/L: 16.0011

Surface and Volume Properties
Accessible surface: 579.596	Positive charged surface: 374.341	Negative charged surface: 205.255	Volume: 323.125
Hydrophobic surface: 423.668	Hydrophilic surface: 155.928

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.