MMsINC Database Search


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

MMsINC code: MMs01072903

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H15NO2S/c16-18(17,14-9-5-2-6-10-14)15-12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8051 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.05223	SlogP: 2.20757	Reactive groups: 0

Topological Properties
Globularity: 0.113755	Sterimol/B1: 3.01443	Sterimol/B2: 3.60061	Sterimol/B3: 3.71034
Sterimol/B4: 6.17562	Sterimol/L: 13.7133

Surface and Volume Properties
Accessible surface: 491.672	Positive charged surface: 256.292	Negative charged surface: 235.379	Volume: 249.75
Hydrophobic surface: 409.639	Hydrophilic surface: 82.033

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.