MMsINC Database Search


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

MMsINC code: MMs02350261

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)NCCC)c1ccc(N)cc1

InChI:

InChI=1/C11H16N2O3S/c1-2-7-13-11(14)8-17(15,16)10-5-3-9(12)4-6-10/h3-6H,2,7-8,12H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9116 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -1.948	SlogP: 0.5687	Reactive groups: 0

Topological Properties
Globularity: 0.0538956	Sterimol/B1: 2.63928	Sterimol/B2: 3.62401	Sterimol/B3: 3.63236
Sterimol/B4: 4.37862	Sterimol/L: 16.8825

Surface and Volume Properties
Accessible surface: 485.164	Positive charged surface: 311.332	Negative charged surface: 173.832	Volume: 233.25
Hydrophobic surface: 299.813	Hydrophilic surface: 185.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.