MMsINC Database Search


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

MMsINC code: MMs01690385

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1ccc(OC)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H26N2O4S/c1-16-4-9-20(14-17(16)2)28(25,26)23-12-10-22(11-13-23)21(24)15-18-5-7-19(27-3)8-6-18/h4-9,14H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9726 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.34145	SlogP: 2.38761	Reactive groups: 0

Topological Properties
Globularity: 0.0663875	Sterimol/B1: 2.33565	Sterimol/B2: 3.27729	Sterimol/B3: 5.04021
Sterimol/B4: 7.18448	Sterimol/L: 20.2301

Surface and Volume Properties
Accessible surface: 678.491	Positive charged surface: 449.189	Negative charged surface: 229.303	Volume: 381.875
Hydrophobic surface: 589.126	Hydrophilic surface: 89.365

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.