MMsINC Database Search


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

MMsINC code: MMs01660459

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ncccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C15H18N2O3S/c1-2-20-14-6-8-15(9-7-14)21(18,19)17-12-10-13-5-3-4-11-16-13/h3-9,11,17H,2,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1933 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.3246	SlogP: 2.00127	Reactive groups: 0

Topological Properties
Globularity: 0.0526967	Sterimol/B1: 3.00698	Sterimol/B2: 3.10025	Sterimol/B3: 4.14342
Sterimol/B4: 8.40409	Sterimol/L: 16.3884

Surface and Volume Properties
Accessible surface: 568.128	Positive charged surface: 353.786	Negative charged surface: 214.342	Volume: 283.625
Hydrophobic surface: 447.066	Hydrophilic surface: 121.062

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.