MMsINC Database Search


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MMsINC code: MMs00261186

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCCCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H22N2O3S/c1-3-4-5-6-11-15-20(18,19)14-9-7-13(8-10-14)16-12(2)17/h7-10,15H,3-6,11H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.518 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -3.50695	SlogP: 2.5036	Reactive groups: 0

Topological Properties
Globularity: 0.0469713	Sterimol/B1: 2.61936	Sterimol/B2: 2.70231	Sterimol/B3: 4.09441
Sterimol/B4: 7.4568	Sterimol/L: 18.6052

Surface and Volume Properties
Accessible surface: 572.617	Positive charged surface: 367.155	Negative charged surface: 205.462	Volume: 286.625
Hydrophobic surface: 415.99	Hydrophilic surface: 156.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.