MMsINC Database Search


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MMsINC code: MMs01505477

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S₂

SMILES:

s1c2CCCCc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C20H24N2O4S2/c1-26-16-6-8-17(9-7-16)28(24,25)22-12-10-21(11-13-22)20(23)19-14-15-4-2-3-5-18(15)27-19/h6-9,14H,2-5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9712 kcal/mol

Physical Properties
Molecular Weight: 420.554 g/mol	logS: -4.22762	SlogP: 2.78214	Reactive groups: 0

Topological Properties
Globularity: 0.0763743	Sterimol/B1: 2.51452	Sterimol/B2: 2.52092	Sterimol/B3: 6.18621
Sterimol/B4: 7.20406	Sterimol/L: 19.295

Surface and Volume Properties
Accessible surface: 660.342	Positive charged surface: 450.558	Negative charged surface: 209.784	Volume: 374.375
Hydrophobic surface: 563.387	Hydrophilic surface: 96.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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.