MMsINC Database Search


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MMsINC code: MMs01826961

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccccc2OCCC)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C18H22N2O2S/c1-2-12-22-15-9-5-4-8-14(15)13-16-17(21)19-18(23-16)20-10-6-3-7-11-20/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9205 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.41295	SlogP: 3.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0333981	Sterimol/B1: 2.55397	Sterimol/B2: 3.15659	Sterimol/B3: 3.79544
Sterimol/B4: 8.36968	Sterimol/L: 18.2278

Surface and Volume Properties
Accessible surface: 603.532	Positive charged surface: 420.305	Negative charged surface: 183.227	Volume: 322.25
Hydrophobic surface: 476.967	Hydrophilic surface: 126.565

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.