MMsINC Database Search


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

MMsINC code: MMs00263075

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)CC)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-3-5-6-14(18)15-11-7-9-12(10-8-11)21(19,20)16-13(17)4-2/h7-10H,3-6H2,1-2H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.55634 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -3.46085	SlogP: 2.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0422054	Sterimol/B1: 3.02039	Sterimol/B2: 4.34249	Sterimol/B3: 4.37167
Sterimol/B4: 4.90486	Sterimol/L: 18.4983

Surface and Volume Properties
Accessible surface: 573.867	Positive charged surface: 369.365	Negative charged surface: 204.502	Volume: 286.5
Hydrophobic surface: 385.936	Hydrophilic surface: 187.931

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.