MMsINC Database Search


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

MMsINC code: MMs01299576

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(\N=C\C=C/1\N(c2c(cccc2)C\1(C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2S/c1-15-9-11-16(12-10-15)25(23,24)21-14-13-19-20(2,3)17-7-5-6-8-18(17)22(19)4/h5-14H,1-4H3/b19-13+,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5671 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.11926	SlogP: 4.06602	Reactive groups: 0

Topological Properties
Globularity: 0.0461177	Sterimol/B1: 3.62228	Sterimol/B2: 3.63001	Sterimol/B3: 4.02501
Sterimol/B4: 4.94149	Sterimol/L: 19.4739

Surface and Volume Properties
Accessible surface: 623.762	Positive charged surface: 353.193	Negative charged surface: 270.569	Volume: 344
Hydrophobic surface: 521.543	Hydrophilic surface: 102.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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.