MMsINC Database Search


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MMsINC code: MMs01617964

Type: Neutral
Formula: C₁₉H₁₉NOS

SMILES:

s1c2c(nc1\C=C\c1ccc(OCCCC)cc1)cccc2

InChI:

InChI=1/C19H19NOS/c1-2-3-14-21-16-11-8-15(9-12-16)10-13-19-20-17-6-4-5-7-18(17)22-19/h4-13H,2-3,14H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7284 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -5.24367	SlogP: 5.6456	Reactive groups: 0

Topological Properties
Globularity: 0.0048129	Sterimol/B1: 2.37462	Sterimol/B2: 2.37681	Sterimol/B3: 3.4106
Sterimol/B4: 5.83518	Sterimol/L: 21.4055

Surface and Volume Properties
Accessible surface: 605.952	Positive charged surface: 350.779	Negative charged surface: 255.174	Volume: 316.125
Hydrophobic surface: 545.37	Hydrophilic surface: 60.582

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.