MMsINC Database Search


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

MMsINC code: MMs03383575

Type: Neutral
Formula: C₁₃H₂₁NO₂S₂

SMILES:

S(=O)(=O)(N=S(C(C)C)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C13H21NO2S2/c1-10(2)17(11(3)4)14-18(15,16)13-8-6-12(5)7-9-13/h6-11H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5007 kcal/mol

Physical Properties
Molecular Weight: 287.448 g/mol	logS: -4.28607	SlogP: 3.40752	Reactive groups: 0

Topological Properties
Globularity: 0.0946792	Sterimol/B1: 2.51518	Sterimol/B2: 4.43006	Sterimol/B3: 4.50542
Sterimol/B4: 5.29119	Sterimol/L: 14.4795

Surface and Volume Properties
Accessible surface: 511.775	Positive charged surface: 295.343	Negative charged surface: 216.432	Volume: 274.625
Hydrophobic surface: 381.94	Hydrophilic surface: 129.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.