MMsINC Database Search


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

MMsINC code: MMs00062321

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4146 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.11021	SlogP: 2.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0830968	Sterimol/B1: 2.75393	Sterimol/B2: 3.32777	Sterimol/B3: 4.00192
Sterimol/B4: 6.76795	Sterimol/L: 16.6523

Surface and Volume Properties
Accessible surface: 533.45	Positive charged surface: 339.005	Negative charged surface: 194.445	Volume: 268.5
Hydrophobic surface: 403.316	Hydrophilic surface: 130.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.