MMsINC Database Search


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

MMsINC code: MMs02676918

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(N)cc2)CC1C

InChI:

InChI=1/C11H16N2O2S2/c1-9-8-13(6-7-16-9)17(14,15)11-4-2-10(12)3-5-11/h2-5,9H,6-8,12H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7994 kcal/mol

Physical Properties
Molecular Weight: 272.393 g/mol	logS: -2.48725	SlogP: 1.3948	Reactive groups: 0

Topological Properties
Globularity: 0.215048	Sterimol/B1: 2.13914	Sterimol/B2: 3.524	Sterimol/B3: 5.30515
Sterimol/B4: 6.6689	Sterimol/L: 12.0485

Surface and Volume Properties
Accessible surface: 449.619	Positive charged surface: 279.176	Negative charged surface: 170.443	Volume: 240.375
Hydrophobic surface: 273.861	Hydrophilic surface: 175.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.