MMsINC Database Search


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MMsINC code: MMs00426675

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C21H28N2O4S/c1-17(2)18-10-12-19(13-11-18)23(16-21(24)22-14-7-15-27-3)28(25,26)20-8-5-4-6-9-20/h4-6,8-13,17H,7,14-16H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8819 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -5.14364	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.0566615	Sterimol/B1: 3.59556	Sterimol/B2: 3.85985	Sterimol/B3: 4.18247
Sterimol/B4: 11.3787	Sterimol/L: 18.2403

Surface and Volume Properties
Accessible surface: 720.821	Positive charged surface: 489.702	Negative charged surface: 231.119	Volume: 394.875
Hydrophobic surface: 585.199	Hydrophilic surface: 135.622

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.