MMsINC Database Search


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

MMsINC code: MMs00123769

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C14H20N2O3S/c1-2-5-14(17)15-12-6-8-13(9-7-12)20(18,19)16-10-3-4-11-16/h6-9H,2-5,10-11H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.607 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.77726	SlogP: 2.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0617877	Sterimol/B1: 3.17779	Sterimol/B2: 3.44926	Sterimol/B3: 4.69578
Sterimol/B4: 4.8512	Sterimol/L: 17.474

Surface and Volume Properties
Accessible surface: 539.99	Positive charged surface: 365.725	Negative charged surface: 174.265	Volume: 277.125
Hydrophobic surface: 414.349	Hydrophilic surface: 125.641

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.