MMsINC Database Search


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

MMsINC code: MMs00141195

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(ccc1OC)C

InChI:

InChI=1/C14H16N2O3S/c1-11-6-7-13(19-2)14(9-11)20(17,18)16-10-12-5-3-4-8-15-12/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5932 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.40984	SlogP: 2.14352	Reactive groups: 0

Topological Properties
Globularity: 0.122979	Sterimol/B1: 2.81219	Sterimol/B2: 3.42909	Sterimol/B3: 5.51676
Sterimol/B4: 6.51398	Sterimol/L: 15.3495

Surface and Volume Properties
Accessible surface: 517.474	Positive charged surface: 315.172	Negative charged surface: 202.301	Volume: 265.625
Hydrophobic surface: 419.787	Hydrophilic surface: 97.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.