MMsINC Database Search


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MMsINC code: MMs01616692

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC(CC)(C)C

InChI:

InChI=1/C16H24N2O3S/c1-4-16(2,3)17-15(19)13-8-7-9-14(12-13)22(20,21)18-10-5-6-11-18/h7-9,12H,4-6,10-11H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7228 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.18035	SlogP: 2.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0766927	Sterimol/B1: 3.0282	Sterimol/B2: 3.9418	Sterimol/B3: 5.16358
Sterimol/B4: 5.68579	Sterimol/L: 16.3767

Surface and Volume Properties
Accessible surface: 571.617	Positive charged surface: 366.607	Negative charged surface: 205.01	Volume: 311.625
Hydrophobic surface: 435.822	Hydrophilic surface: 135.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.