MMsINC Database Search


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MMsINC code: MMs01309950

Type: Neutral
Formula: C₂₀H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NC1CCCCCCC1

InChI:

InChI=1/C20H30N2O4S/c1-16-9-10-17(20(23)21-18-7-5-3-2-4-6-8-18)15-19(16)27(24,25)22-11-13-26-14-12-22/h9-10,15,18H,2-8,11-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.897 kcal/mol

Physical Properties
Molecular Weight: 394.536 g/mol	logS: -4.3981	SlogP: 2.85862	Reactive groups: 0

Topological Properties
Globularity: 0.0453871	Sterimol/B1: 2.5514	Sterimol/B2: 3.61852	Sterimol/B3: 4.17751
Sterimol/B4: 7.44235	Sterimol/L: 18.5481

Surface and Volume Properties
Accessible surface: 642.308	Positive charged surface: 439.222	Negative charged surface: 203.086	Volume: 370
Hydrophobic surface: 543.401	Hydrophilic surface: 98.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.