MMsINC Database Search


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

MMsINC code: MMs01153089

Type: Neutral
Formula: C₂₁H₃₀N₂O₄S

SMILES:

S1CCN(C(=O)CC(C)C)C12CCN(CC2)C(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C21H30N2O4S/c1-15(2)13-19(24)23-11-12-28-21(23)7-9-22(10-8-21)20(25)17-6-5-16(26-3)14-18(17)27-4/h5-6,14-15H,7-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.412 kcal/mol

Physical Properties
Molecular Weight: 406.547 g/mol	logS: -4.58099	SlogP: 3.2576	Reactive groups: 0

Topological Properties
Globularity: 0.164952	Sterimol/B1: 2.3789	Sterimol/B2: 3.76162	Sterimol/B3: 6.94335
Sterimol/B4: 7.66807	Sterimol/L: 14.8873

Surface and Volume Properties
Accessible surface: 659.943	Positive charged surface: 499.242	Negative charged surface: 160.701	Volume: 389.625
Hydrophobic surface: 538.355	Hydrophilic surface: 121.588

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.