MMsINC Database Search


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

MMsINC code: MMs00445094

Type: Neutral
Formula: C₁₁H₁₈N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)NC(C)(C)C)cc1C(=O)NCC

InChI:

InChI=1/C11H18N2O3S2/c1-5-12-10(14)9-6-8(7-17-9)18(15,16)13-11(2,3)4/h6-7,13H,5H2,1-4H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8431 kcal/mol

Physical Properties
Molecular Weight: 290.408 g/mol	logS: -2.4845	SlogP: 1.5746	Reactive groups: 0

Topological Properties
Globularity: 0.0908119	Sterimol/B1: 3.18383	Sterimol/B2: 3.47916	Sterimol/B3: 3.99215
Sterimol/B4: 5.43802	Sterimol/L: 15.4257

Surface and Volume Properties
Accessible surface: 496.06	Positive charged surface: 282.593	Negative charged surface: 213.467	Volume: 255.75
Hydrophobic surface: 307.309	Hydrophilic surface: 188.751

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.