MMsINC Database Search


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MMsINC code: MMs01563291

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

s1c(CC)c(cc1C(=O)Nc1ccc(N2CCOCC2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.697 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.05606	SlogP: 3.70779	Reactive groups: 0

Topological Properties
Globularity: 0.0215746	Sterimol/B1: 2.2593	Sterimol/B2: 2.95513	Sterimol/B3: 3.52699
Sterimol/B4: 5.71212	Sterimol/L: 18.8121

Surface and Volume Properties
Accessible surface: 593.063	Positive charged surface: 401.677	Negative charged surface: 191.386	Volume: 320
Hydrophobic surface: 502.488	Hydrophilic surface: 90.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.