MMsINC Database Search


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

MMsINC code: MMs02056715

Type: Neutral
Formula: C₁₃H₁₉NO₄S₂

SMILES:

S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1ccc(cc1)CC

InChI:

InChI=1/C13H19NO4S2/c1-3-11-4-6-13(7-5-11)20(17,18)14(2)12-8-9-19(15,16)10-12/h4-7,12H,3,8-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0576 kcal/mol

Physical Properties
Molecular Weight: 317.43 g/mol	logS: -2.74936	SlogP: 1.05657	Reactive groups: 0

Topological Properties
Globularity: 0.0953296	Sterimol/B1: 4.09015	Sterimol/B2: 4.21842	Sterimol/B3: 4.52892
Sterimol/B4: 5.31653	Sterimol/L: 15.4503

Surface and Volume Properties
Accessible surface: 514.294	Positive charged surface: 287.799	Negative charged surface: 226.494	Volume: 277.75
Hydrophobic surface: 358.49	Hydrophilic surface: 155.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.