MMsINC Database Search


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

MMsINC code: MMs00440884

Type: Neutral
Formula: C₁₄H₁₇NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C14H17NO2S2/c1-12(9-10-13-6-3-2-4-7-13)15-19(16,17)14-8-5-11-18-14/h2-8,11-12,15H,9-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7871 kcal/mol

Physical Properties
Molecular Weight: 295.427 g/mol	logS: -3.54622	SlogP: 3.04767	Reactive groups: 0

Topological Properties
Globularity: 0.0616829	Sterimol/B1: 2.43347	Sterimol/B2: 2.51621	Sterimol/B3: 5.37007
Sterimol/B4: 5.69872	Sterimol/L: 16.4166

Surface and Volume Properties
Accessible surface: 521.029	Positive charged surface: 259.797	Negative charged surface: 261.232	Volume: 271.5
Hydrophobic surface: 429.512	Hydrophilic surface: 91.517

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