MMsINC Database Search


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MMsINC code: MMs01976561

Type: Neutral
Formula: C₁₅H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NCC(C)C)cc1

InChI:

InChI=1/C15H24N2O2S/c1-13(2)12-16-14-6-8-15(9-7-14)20(18,19)17-10-4-3-5-11-17/h6-9,13,16H,3-5,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1672 kcal/mol

Physical Properties
Molecular Weight: 296.435 g/mol	logS: -2.5798	SlogP: 2.9291	Reactive groups: 0

Topological Properties
Globularity: 0.0518352	Sterimol/B1: 3.28382	Sterimol/B2: 3.61739	Sterimol/B3: 4.26629
Sterimol/B4: 4.95839	Sterimol/L: 17.0166

Surface and Volume Properties
Accessible surface: 549.476	Positive charged surface: 376.006	Negative charged surface: 173.47	Volume: 293.5
Hydrophobic surface: 441.115	Hydrophilic surface: 108.361

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.