MMsINC Database Search


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MMsINC code: MMs00551050

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCCCCCC)C)c1ccc(cc1)C

InChI:

InChI=1/C16H26N2O3S/c1-4-5-6-7-12-17-16(19)14(3)18-22(20,21)15-10-8-13(2)9-11-15/h8-11,14,18H,4-7,12H2,1-3H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3106 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -4.2712	SlogP: 2.35832	Reactive groups: 0

Topological Properties
Globularity: 0.0606813	Sterimol/B1: 3.22249	Sterimol/B2: 4.05341	Sterimol/B3: 4.51998
Sterimol/B4: 6.87177	Sterimol/L: 17.4907

Surface and Volume Properties
Accessible surface: 625.656	Positive charged surface: 407.399	Negative charged surface: 218.257	Volume: 322.875
Hydrophobic surface: 471.88	Hydrophilic surface: 153.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.