MMsINC Database Search


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MMsINC code: MMs02707829

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1)C1CCCCC1)C

InChI:

InChI=1/C16H24N2O3S/c1-22(20,21)18(15-10-6-3-7-11-15)13-16(19)17-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.536 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.88619	SlogP: 2.1635	Reactive groups: 0

Topological Properties
Globularity: 0.0872735	Sterimol/B1: 2.39078	Sterimol/B2: 2.88767	Sterimol/B3: 4.2225
Sterimol/B4: 8.62908	Sterimol/L: 15.3743

Surface and Volume Properties
Accessible surface: 576.312	Positive charged surface: 367.147	Negative charged surface: 209.165	Volume: 309.5
Hydrophobic surface: 482.436	Hydrophilic surface: 93.876

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.