MMsINC Database Search


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MMsINC code: MMs01465489

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(CC)C)c(cc1)C

InChI:

InChI=1/C16H24N2O4S/c1-4-13(3)17-16(19)15-11-14(6-5-12(15)2)23(20,21)18-7-9-22-10-8-18/h5-6,11,13H,4,7-10H2,1-3H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.337 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -3.06616	SlogP: 1.54422	Reactive groups: 0

Topological Properties
Globularity: 0.111487	Sterimol/B1: 2.24408	Sterimol/B2: 2.90924	Sterimol/B3: 5.69061
Sterimol/B4: 8.20983	Sterimol/L: 14.4641

Surface and Volume Properties
Accessible surface: 584.751	Positive charged surface: 400.721	Negative charged surface: 184.03	Volume: 318.125
Hydrophobic surface: 454.769	Hydrophilic surface: 129.982

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.