MMsINC Database Search


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MMsINC code: MMs01698274

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)CN1CCCc2c1cccc2

InChI:

InChI=1/C18H22N2O2S/c1-19(2)23(21,22)17-10-5-7-15(13-17)14-20-12-6-9-16-8-3-4-11-18(16)20/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.095 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.37939	SlogP: 3.15607	Reactive groups: 0

Topological Properties
Globularity: 0.124545	Sterimol/B1: 2.07892	Sterimol/B2: 3.77084	Sterimol/B3: 5.0089
Sterimol/B4: 6.62048	Sterimol/L: 16.274

Surface and Volume Properties
Accessible surface: 571.97	Positive charged surface: 385.838	Negative charged surface: 186.132	Volume: 321.375
Hydrophobic surface: 507.284	Hydrophilic surface: 64.686

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.