MMsINC Database Search


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MMsINC code: MMs00850390

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1c2ncccc2ccc1

InChI:

InChI=1/C16H20N2O2S/c1-2-14-9-3-4-12-18(14)21(19,20)15-10-5-7-13-8-6-11-17-16(13)15/h5-8,10-11,14H,2-4,9,12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0419 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.17011	SlogP: 3.188	Reactive groups: 0

Topological Properties
Globularity: 0.128312	Sterimol/B1: 2.43102	Sterimol/B2: 2.51086	Sterimol/B3: 5.33492
Sterimol/B4: 7.68846	Sterimol/L: 12.6564

Surface and Volume Properties
Accessible surface: 496.886	Positive charged surface: 321.562	Negative charged surface: 169.916	Volume: 284.75
Hydrophobic surface: 423.904	Hydrophilic surface: 72.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.