MMsINC Database Search


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MMsINC code: MMs03858476

Type: Neutral
Formula: C₁₆H₂₇NO₂S

SMILES:

S(=O)(=O)(NC(CCCCC)C)c1ccc(cc1)CCC

InChI:

InChI=1/C16H27NO2S/c1-4-6-7-9-14(3)17-20(18,19)16-12-10-15(8-5-2)11-13-16/h10-14,17H,4-9H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.76785 kcal/mol

Physical Properties
Molecular Weight: 297.463 g/mol	logS: -5.12907	SlogP: 3.88617	Reactive groups: 0

Topological Properties
Globularity: 0.0451318	Sterimol/B1: 2.9546	Sterimol/B2: 4.01728	Sterimol/B3: 4.06373
Sterimol/B4: 4.82809	Sterimol/L: 19.7567

Surface and Volume Properties
Accessible surface: 585.498	Positive charged surface: 393.032	Negative charged surface: 192.466	Volume: 309.125
Hydrophobic surface: 447.993	Hydrophilic surface: 137.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.