MMsINC Database Search


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

MMsINC code: MMs02032474

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C20H22N2O3S/c1-12-7-13(2)19(14(3)8-12)21-26(24,25)17-9-15-5-4-6-22-18(23)11-16(10-17)20(15)22/h7-10,21H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1921 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.50719	SlogP: 3.2479	Reactive groups: 0

Topological Properties
Globularity: 0.162124	Sterimol/B1: 2.50617	Sterimol/B2: 4.36544	Sterimol/B3: 4.69518
Sterimol/B4: 8.3646	Sterimol/L: 14.5955

Surface and Volume Properties
Accessible surface: 577.565	Positive charged surface: 375.453	Negative charged surface: 202.112	Volume: 342.375
Hydrophobic surface: 465.822	Hydrophilic surface: 111.743

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.