MMsINC Database Search


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MMsINC code: MMs02191239

Type: Neutral
Formula: C₂₀H₁₄N₂OS

SMILES:

s1c2c(nc1-c1ccc(\N=C\c3ccccc3O)cc1)cccc2

InChI:

InChI=1/C20H14N2OS/c23-18-7-3-1-5-15(18)13-21-16-11-9-14(10-12-16)20-22-17-6-2-4-8-19(17)24-20/h1-13,23H/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4915 kcal/mol

Physical Properties
Molecular Weight: 330.411 g/mol	logS: -6.31844	SlogP: 5.4195	Reactive groups: 0

Topological Properties
Globularity: 0.0135566	Sterimol/B1: 2.15974	Sterimol/B2: 2.60252	Sterimol/B3: 3.73517
Sterimol/B4: 5.40796	Sterimol/L: 20.4011

Surface and Volume Properties
Accessible surface: 596.48	Positive charged surface: 324.463	Negative charged surface: 272.017	Volume: 314.875
Hydrophobic surface: 519.78	Hydrophilic surface: 76.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.