MMsINC Database Search


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MMsINC code: MMs00502740

Type: Neutral
Formula: C₂₁H₁₆N₂OS

SMILES:

s1c2c(nc1-c1ccc(\N=C\c3cc(ccc3O)C)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0688 kcal/mol

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

Topological Properties
Globularity: 0.0154086	Sterimol/B1: 2.42825	Sterimol/B2: 2.54558	Sterimol/B3: 3.69998
Sterimol/B4: 6.18707	Sterimol/L: 20.5786

Surface and Volume Properties
Accessible surface: 615.577	Positive charged surface: 347.052	Negative charged surface: 268.525	Volume: 330.875
Hydrophobic surface: 542.275	Hydrophilic surface: 73.302

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.