MMsINC Database Search


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MMsINC code: MMs01978825

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(Cc1ccccc1)C1=NCCN1C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H18N2O2S/c1-22-16-9-5-8-15(12-16)17(21)20-11-10-19-18(20)23-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.082 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.92206	SlogP: 3.7068	Reactive groups: 0

Topological Properties
Globularity: 0.0352208	Sterimol/B1: 2.50097	Sterimol/B2: 3.57278	Sterimol/B3: 3.70092
Sterimol/B4: 8.08429	Sterimol/L: 17.8386

Surface and Volume Properties
Accessible surface: 588.927	Positive charged surface: 386.634	Negative charged surface: 202.293	Volume: 310.125
Hydrophobic surface: 504.373	Hydrophilic surface: 84.554

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.