MMsINC Database Search


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MMsINC code: MMs01983083

Type: Neutral
Formula: C₁₄H₂₄N₂O₂S

SMILES:

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

InChI:

InChI=1/C14H24N2O2S/c1-11(2)9-16(10-12(3)4)19(17,18)14-7-5-13(15)6-8-14/h5-8,11-12H,9-10,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7742 kcal/mol

Physical Properties
Molecular Weight: 284.424 g/mol	logS: -2.48082	SlogP: 2.5715	Reactive groups: 0

Topological Properties
Globularity: 0.159983	Sterimol/B1: 2.89799	Sterimol/B2: 3.94805	Sterimol/B3: 5.12371
Sterimol/B4: 5.86316	Sterimol/L: 14.0804

Surface and Volume Properties
Accessible surface: 499.253	Positive charged surface: 335.023	Negative charged surface: 164.23	Volume: 281.5
Hydrophobic surface: 329.933	Hydrophilic surface: 169.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.