MMsINC Database Search


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

MMsINC code: MMs01993162

Type: Neutral
Formula: C₁₄H₁₇NO₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C14H17NO2S2/c1-2-3-5-12-7-9-13(10-8-12)15-19(16,17)14-6-4-11-18-14/h4,6-11,15H,2-3,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4857 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -5.03131	SlogP: 3.89147	Reactive groups: 0

Topological Properties
Globularity: 0.0842384	Sterimol/B1: 3.62566	Sterimol/B2: 3.98841	Sterimol/B3: 4.24786
Sterimol/B4: 4.77894	Sterimol/L: 15.9452

Surface and Volume Properties
Accessible surface: 525.612	Positive charged surface: 288.012	Negative charged surface: 237.6	Volume: 274
Hydrophobic surface: 419.314	Hydrophilic surface: 106.298

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.