MMsINC Database Search


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

MMsINC code: MMs02687689

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C16H20N2O2S/c1-11-8-12(2)14(4)16(13(11)3)21(19,20)18-10-15-6-5-7-17-9-15/h5-9,18H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7727 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.0014	SlogP: 3.06018	Reactive groups: 0

Topological Properties
Globularity: 0.159811	Sterimol/B1: 2.19114	Sterimol/B2: 2.64774	Sterimol/B3: 5.87517
Sterimol/B4: 7.1991	Sterimol/L: 14.581

Surface and Volume Properties
Accessible surface: 529.975	Positive charged surface: 326.499	Negative charged surface: 203.476	Volume: 290.125
Hydrophobic surface: 447.542	Hydrophilic surface: 82.433

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.