MMsINC Database Search


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MMsINC code: MMs00580582

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

s1cccc1CCNC(=O)NC1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C20H18N2O2S/c23-20(21-12-11-14-6-5-13-25-14)22-19-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)19/h1-10,13,19H,11-12H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8514 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.32512	SlogP: 4.58057	Reactive groups: 1

Topological Properties
Globularity: 0.0477697	Sterimol/B1: 2.4859	Sterimol/B2: 2.69074	Sterimol/B3: 3.91086
Sterimol/B4: 9.6079	Sterimol/L: 17.6106

Surface and Volume Properties
Accessible surface: 616.656	Positive charged surface: 342.699	Negative charged surface: 273.957	Volume: 330.875
Hydrophobic surface: 563.53	Hydrophilic surface: 53.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.