MMsINC Database Search


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MMsINC code: MMs00964008

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

s1c-2c(cc1C(=O)N(CCc1ncccc1)C)COc1c-2cccc1

InChI:

InChI=1/C20H18N2O2S/c1-22(11-9-15-6-4-5-10-21-15)20(23)18-12-14-13-24-17-8-3-2-7-16(17)19(14)25-18/h2-8,10,12H,9,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.18 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -4.5238	SlogP: 4.28357	Reactive groups: 0

Topological Properties
Globularity: 0.0215266	Sterimol/B1: 2.6064	Sterimol/B2: 2.92378	Sterimol/B3: 3.36799
Sterimol/B4: 6.36449	Sterimol/L: 20.0381

Surface and Volume Properties
Accessible surface: 606.574	Positive charged surface: 388.247	Negative charged surface: 218.327	Volume: 332.5
Hydrophobic surface: 544.558	Hydrophilic surface: 62.016

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.