MMsINC Database Search


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MMsINC code: MMs00491100

Type: Neutral
Formula: C₂₁H₁₆N₂OS

SMILES:

s1c2c(nc1-c1ccc(\N=C\c3ccccc3O)cc1)cc(cc2)C

InChI:

InChI=1/C21H16N2OS/c1-14-6-11-20-18(12-14)23-21(25-20)15-7-9-17(10-8-15)22-13-16-4-2-3-5-19(16)24/h2-13,24H,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6746 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -6.79236	SlogP: 5.72792	Reactive groups: 0

Topological Properties
Globularity: 0.0101653	Sterimol/B1: 2.48152	Sterimol/B2: 2.57257	Sterimol/B3: 3.08784
Sterimol/B4: 5.97047	Sterimol/L: 20.9329

Surface and Volume Properties
Accessible surface: 619.876	Positive charged surface: 346.088	Negative charged surface: 273.788	Volume: 332.5
Hydrophobic surface: 542.458	Hydrophilic surface: 77.418

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.