MMsINC Database Search


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MMsINC code: MMs00076402

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C16H22N2O3S/c19-16-10-13(11-17-16)12-6-8-15(9-7-12)22(20,21)18-14-4-2-1-3-5-14/h6-9,13-14,18H,1-5,10-11H2,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1818 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -2.80692	SlogP: 1.9011	Reactive groups: 0

Topological Properties
Globularity: 0.100497	Sterimol/B1: 2.44472	Sterimol/B2: 4.0214	Sterimol/B3: 4.76407
Sterimol/B4: 6.14907	Sterimol/L: 15.3192

Surface and Volume Properties
Accessible surface: 549.664	Positive charged surface: 363.768	Negative charged surface: 185.896	Volume: 300.25
Hydrophobic surface: 387.22	Hydrophilic surface: 162.444

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.