MMsINC Database Search


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

MMsINC code: MMs03241965

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C14H16N2O2S/c15-13-8-6-12(7-9-13)10-11-16-19(17,18)14-4-2-1-3-5-14/h1-9,16H,10-11,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0366 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.77311	SlogP: 1.78977	Reactive groups: 0

Topological Properties
Globularity: 0.0972243	Sterimol/B1: 2.46805	Sterimol/B2: 3.63929	Sterimol/B3: 3.83691
Sterimol/B4: 6.8561	Sterimol/L: 14.5171

Surface and Volume Properties
Accessible surface: 512.851	Positive charged surface: 286.095	Negative charged surface: 226.756	Volume: 259.25
Hydrophobic surface: 368.549	Hydrophilic surface: 144.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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.