MMsINC Database Search


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MMsINC code: MMs02963104

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C(=O)N(CCCC)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H26N2O4S/c1-5-7-12-18(3)16(19)15(6-2)17-23(20,21)14-10-8-13(22-4)9-11-14/h8-11,15,17H,5-7,12H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1809 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -2.913	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.121677	Sterimol/B1: 3.68847	Sterimol/B2: 3.87264	Sterimol/B3: 4.41756
Sterimol/B4: 7.05005	Sterimol/L: 16.0122

Surface and Volume Properties
Accessible surface: 604.356	Positive charged surface: 413.014	Negative charged surface: 191.343	Volume: 333.375
Hydrophobic surface: 460.946	Hydrophilic surface: 143.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.