MMsINC Database Search


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

MMsINC code: MMs01621034

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)NCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O3S/c1-13-7-9-15(10-8-13)22(20,21)18-12-16(19)17-11-14-5-3-2-4-6-14/h2-10,18H,11-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7244 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.63725	SlogP: 1.85612	Reactive groups: 0

Topological Properties
Globularity: 0.0638032	Sterimol/B1: 2.32552	Sterimol/B2: 3.31662	Sterimol/B3: 4.0167
Sterimol/B4: 7.94751	Sterimol/L: 16.6841

Surface and Volume Properties
Accessible surface: 581.316	Positive charged surface: 324.834	Negative charged surface: 256.482	Volume: 296.375
Hydrophobic surface: 442.805	Hydrophilic surface: 138.511

Pharmacophoric Properties
Hydrogen bond donors: 2	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.