MMsINC Database Search


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

MMsINC code: MMs00019461

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C13H19NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.96697 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -3.16792	SlogP: 2.60602	Reactive groups: 0

Topological Properties
Globularity: 0.137506	Sterimol/B1: 2.46339	Sterimol/B2: 3.46802	Sterimol/B3: 3.6005
Sterimol/B4: 6.89321	Sterimol/L: 13.3009

Surface and Volume Properties
Accessible surface: 471.22	Positive charged surface: 296.57	Negative charged surface: 174.65	Volume: 243.875
Hydrophobic surface: 395.113	Hydrophilic surface: 76.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.