MMsINC Database Search


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MMsINC code: MMs03475072

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ncccc1)CC(OCC)=O)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C21H28N2O4S/c1-7-27-20(24)13-23(12-19-10-8-9-11-22-19)28(25,26)21-17(5)15(3)14(2)16(4)18(21)6/h8-11H,7,12-13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.397 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.4392	SlogP: 3.6441	Reactive groups: 1

Topological Properties
Globularity: 0.126677	Sterimol/B1: 2.04244	Sterimol/B2: 2.69533	Sterimol/B3: 5.37314
Sterimol/B4: 11.1824	Sterimol/L: 15.8356

Surface and Volume Properties
Accessible surface: 633.763	Positive charged surface: 408.216	Negative charged surface: 225.547	Volume: 387
Hydrophobic surface: 539.388	Hydrophilic surface: 94.375

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

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Ions/Tautomers related molecules: no related molecules available.