MMsINC Database Search


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MMsINC code: MMs03478172

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C20H20N2O2S/c1-21(2)19-11-5-9-17-16(19)8-6-12-20(17)25(23,24)22-14-13-15-7-3-4-10-18(15)22/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.491 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.11146	SlogP: 3.65717	Reactive groups: 0

Topological Properties
Globularity: 0.157335	Sterimol/B1: 4.18905	Sterimol/B2: 4.59149	Sterimol/B3: 4.92377
Sterimol/B4: 5.44247	Sterimol/L: 15.0927

Surface and Volume Properties
Accessible surface: 568.946	Positive charged surface: 357.923	Negative charged surface: 203.422	Volume: 329.75
Hydrophobic surface: 516.415	Hydrophilic surface: 52.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.