MMsINC Database Search


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

MMsINC code: MMs02949500

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H24N2O3S/c1-2-21-26(24,25)19-10-7-16(8-11-19)9-12-20(23)22-14-13-17-5-3-4-6-18(17)15-22/h3-8,10-11,21H,2,9,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8742 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.48537	SlogP: 2.76864	Reactive groups: 0

Topological Properties
Globularity: 0.0396001	Sterimol/B1: 3.36703	Sterimol/B2: 3.87803	Sterimol/B3: 4.04573
Sterimol/B4: 5.81029	Sterimol/L: 19.7875

Surface and Volume Properties
Accessible surface: 654.191	Positive charged surface: 403.62	Negative charged surface: 250.571	Volume: 354.625
Hydrophobic surface: 515.716	Hydrophilic surface: 138.475

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.