MMsINC Database Search


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

MMsINC code: MMs03501240

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(OCCCCC)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO3S/c1-3-4-5-14-25-19-10-8-18(9-11-19)15-21(16-22)26(23,24)20-12-6-17(2)7-13-20/h6-13,15H,3-5,14H2,1-2H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2922 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -6.32593	SlogP: 4.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0670258	Sterimol/B1: 3.37073	Sterimol/B2: 3.46055	Sterimol/B3: 5.42592
Sterimol/B4: 7.14954	Sterimol/L: 20.2199

Surface and Volume Properties
Accessible surface: 674.411	Positive charged surface: 406.835	Negative charged surface: 267.576	Volume: 361.125
Hydrophobic surface: 542.804	Hydrophilic surface: 131.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.