MMsINC Database Search


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MMsINC code: MMs00140672

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(N)cc1

InChI:

InChI=1/C13H20N2O2S/c1-10-7-11(2)9-15(8-10)18(16,17)13-5-3-12(14)4-6-13/h3-6,10-11H,7-9,14H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3203 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -2.17701	SlogP: 1.9354	Reactive groups: 0

Topological Properties
Globularity: 0.261311	Sterimol/B1: 2.53708	Sterimol/B2: 3.01357	Sterimol/B3: 5.57918
Sterimol/B4: 6.54031	Sterimol/L: 12.244

Surface and Volume Properties
Accessible surface: 456.145	Positive charged surface: 306.351	Negative charged surface: 149.794	Volume: 255
Hydrophobic surface: 305.357	Hydrophilic surface: 150.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.