MMsINC Database Search


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MMsINC code: MMs01074244

Type: Neutral
Formula: C₂₀H₁₄N₂O₂S

SMILES:

s1c2c(nc1-c1cc(\N=C\c3ccccc3O)ccc1O)cccc2

InChI:

InChI=1/C20H14N2O2S/c23-17-7-3-1-5-13(17)12-21-14-9-10-18(24)15(11-14)20-22-16-6-2-4-8-19(16)25-20/h1-12,23-24H/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1564 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -5.95649	SlogP: 5.1251	Reactive groups: 0

Topological Properties
Globularity: 0.0211412	Sterimol/B1: 2.11462	Sterimol/B2: 4.43922	Sterimol/B3: 4.57399
Sterimol/B4: 5.86843	Sterimol/L: 19.0677

Surface and Volume Properties
Accessible surface: 606.84	Positive charged surface: 341.432	Negative charged surface: 265.408	Volume: 321.375
Hydrophobic surface: 494.804	Hydrophilic surface: 112.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.