MMsINC Database Search


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MMsINC code: MMs01732906

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C16H22N2O2S/c1-5-18(6-2)21(19,20)16-12-8-9-13-14(16)10-7-11-15(13)17(3)4/h7-12H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.824 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.75815	SlogP: 2.9363	Reactive groups: 0

Topological Properties
Globularity: 0.111078	Sterimol/B1: 2.57048	Sterimol/B2: 3.04389	Sterimol/B3: 5.13927
Sterimol/B4: 7.73399	Sterimol/L: 14.5245

Surface and Volume Properties
Accessible surface: 517.843	Positive charged surface: 355.003	Negative charged surface: 155.436	Volume: 297.5
Hydrophobic surface: 427.182	Hydrophilic surface: 90.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.