MMsINC Database Search


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

MMsINC code: MMs02743244

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1c2CCCCc2c2c1N(CCO)C(=O)CN=C2c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2S/c1-13-6-8-14(9-7-13)19-18-15-4-2-3-5-16(15)25-20(18)22(10-11-23)17(24)12-21-19/h6-9,23H,2-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.028 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.1226	SlogP: 3.11156	Reactive groups: 0

Topological Properties
Globularity: 0.244584	Sterimol/B1: 2.3894	Sterimol/B2: 3.55587	Sterimol/B3: 5.54163
Sterimol/B4: 8.43531	Sterimol/L: 13.848

Surface and Volume Properties
Accessible surface: 575.011	Positive charged surface: 409.355	Negative charged surface: 165.656	Volume: 337.75
Hydrophobic surface: 497.389	Hydrophilic surface: 77.622

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.