MMsINC Database Search


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MMsINC code: MMs03085238

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CC2(CCC1)CCN(C2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2O2S/c23-25(24,19-10-5-2-6-11-19)22-14-7-12-20(17-22)13-15-21(16-20)18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.551 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -3.87407	SlogP: 3.3678	Reactive groups: 0

Topological Properties
Globularity: 0.177134	Sterimol/B1: 2.40659	Sterimol/B2: 3.42163	Sterimol/B3: 5.06471
Sterimol/B4: 7.93728	Sterimol/L: 15.4057

Surface and Volume Properties
Accessible surface: 580.665	Positive charged surface: 352.366	Negative charged surface: 228.299	Volume: 342.25
Hydrophobic surface: 525.376	Hydrophilic surface: 55.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.