MMsINC Database Search


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MMsINC code: MMs01431741

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)CN1c2c(CC1C)cccc2

InChI:

InChI=1/C18H22N2O2S/c1-14-11-16-8-4-5-10-18(16)20(14)13-15-7-6-9-17(12-15)23(21,22)19(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.381 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.50483	SlogP: 3.15447	Reactive groups: 0

Topological Properties
Globularity: 0.0562499	Sterimol/B1: 2.29333	Sterimol/B2: 2.9346	Sterimol/B3: 4.10637
Sterimol/B4: 8.37075	Sterimol/L: 15.491

Surface and Volume Properties
Accessible surface: 558.712	Positive charged surface: 375.98	Negative charged surface: 182.732	Volume: 317.5
Hydrophobic surface: 474.44	Hydrophilic surface: 84.272

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.