MMsINC Database Search


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

MMsINC code: MMs03368995

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H23NO2S/c1-15(2)19-10-8-17(9-11-19)12-13-23(21,22)20-14-18-6-4-16(3)5-7-18/h4-13,15,20H,14H2,1-3H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6937 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.18565	SlogP: 4.47512	Reactive groups: 0

Topological Properties
Globularity: 0.0446118	Sterimol/B1: 2.68112	Sterimol/B2: 3.24813	Sterimol/B3: 3.95677
Sterimol/B4: 7.11406	Sterimol/L: 19.3771

Surface and Volume Properties
Accessible surface: 630.614	Positive charged surface: 357.937	Negative charged surface: 272.677	Volume: 330
Hydrophobic surface: 502.959	Hydrophilic surface: 127.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.