MMsINC Database Search


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MMsINC code: MMs00215743

Type: Neutral
Formula: C₂₃H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C23H28N2O4S/c26-23(24-21-10-6-19(7-11-21)18-4-2-1-3-5-18)20-8-12-22(13-9-20)30(27,28)25-14-16-29-17-15-25/h6-13,18H,1-5,14-17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.752 kcal/mol

Physical Properties
Molecular Weight: 428.553 g/mol	logS: -6.50789	SlogP: 4.0075	Reactive groups: 0

Topological Properties
Globularity: 0.0327226	Sterimol/B1: 2.88552	Sterimol/B2: 3.7046	Sterimol/B3: 4.58216
Sterimol/B4: 5.78741	Sterimol/L: 22.274

Surface and Volume Properties
Accessible surface: 708.82	Positive charged surface: 480.036	Negative charged surface: 228.784	Volume: 403.875
Hydrophobic surface: 604.237	Hydrophilic surface: 104.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.