MMsINC Database Search


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MMsINC code: MMs00131579

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1ccc(N)cc1

InChI:

InChI=1/C13H20N2O2S/c1-2-12-5-3-4-10-15(12)18(16,17)13-8-6-11(14)7-9-13/h6-9,12H,2-5,10,14H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6354 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -2.30245	SlogP: 2.222	Reactive groups: 0

Topological Properties
Globularity: 0.107597	Sterimol/B1: 2.34213	Sterimol/B2: 3.1141	Sterimol/B3: 4.37965
Sterimol/B4: 7.35876	Sterimol/L: 13.5183

Surface and Volume Properties
Accessible surface: 465.786	Positive charged surface: 309.457	Negative charged surface: 156.329	Volume: 252.75
Hydrophobic surface: 337.797	Hydrophilic surface: 127.989

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.