MMsINC Database Search


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

MMsINC code: MMs02569430

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

s1c2CC(CCc2c(C(=O)N(CC)CC)c1NC(=O)c1ccccc1)C

InChI:

InChI=1/C21H26N2O2S/c1-4-23(5-2)21(25)18-16-12-11-14(3)13-17(16)26-20(18)22-19(24)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6556 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.61847	SlogP: 4.60714	Reactive groups: 0

Topological Properties
Globularity: 0.0737573	Sterimol/B1: 2.52935	Sterimol/B2: 5.543	Sterimol/B3: 5.84222
Sterimol/B4: 6.50685	Sterimol/L: 17.3861

Surface and Volume Properties
Accessible surface: 621.091	Positive charged surface: 398.191	Negative charged surface: 222.9	Volume: 367.25
Hydrophobic surface: 513.629	Hydrophilic surface: 107.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.