MMsINC Database Search


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MMsINC code: MMs02133755

Type: Neutral
Formula: C₂₀H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(Oc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C20H14N2O2S/c23-20(18-7-3-13-25-18)22-15-8-10-16(11-9-15)24-17-6-1-4-14-5-2-12-21-19(14)17/h1-13H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.854 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -5.53279	SlogP: 5.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0464924	Sterimol/B1: 2.44794	Sterimol/B2: 3.79215	Sterimol/B3: 3.94502
Sterimol/B4: 6.25452	Sterimol/L: 19.837

Surface and Volume Properties
Accessible surface: 601.031	Positive charged surface: 316.211	Negative charged surface: 278.861	Volume: 319
Hydrophobic surface: 539.36	Hydrophilic surface: 61.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.