MMsINC Database Search


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

MMsINC code: MMs02170375

Type: Neutral
Formula: C₁₁H₁₅NO₂S₃

SMILES:

S1CCCS(=NS(=O)(=O)c2ccc(cc2)C)C1

InChI:

InChI=1/C11H15NO2S3/c1-10-3-5-11(6-4-10)17(13,14)12-16-8-2-7-15-9-16/h3-6H,2,7-9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9256 kcal/mol

Physical Properties
Molecular Weight: 289.444 g/mol	logS: -4.02522	SlogP: 2.68512	Reactive groups: 0

Topological Properties
Globularity: 0.0499753	Sterimol/B1: 3.1352	Sterimol/B2: 3.41497	Sterimol/B3: 3.56264
Sterimol/B4: 4.17532	Sterimol/L: 15.1936

Surface and Volume Properties
Accessible surface: 474.335	Positive charged surface: 258.253	Negative charged surface: 216.082	Volume: 246.875
Hydrophobic surface: 353.68	Hydrophilic surface: 120.655

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.