MMsINC Database Search


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MMsINC code: MMs02944843

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOC)cccc2

InChI:

InChI=1/C16H20N2O2S/c1-19-9-6-18-12-14(13-4-2-3-5-15(13)18)16(21)17-7-10-20-11-8-17/h2-5,12H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0169 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.51495	SlogP: 2.5618	Reactive groups: 0

Topological Properties
Globularity: 0.140266	Sterimol/B1: 2.34547	Sterimol/B2: 3.40268	Sterimol/B3: 6.01042
Sterimol/B4: 8.22724	Sterimol/L: 15.1748

Surface and Volume Properties
Accessible surface: 554.482	Positive charged surface: 397.805	Negative charged surface: 153.96	Volume: 299.25
Hydrophobic surface: 464.803	Hydrophilic surface: 89.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.