MMsINC Database Search


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MMsINC code: MMs01318293

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cc(nc1-c1cccnc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H14N2O2S/c1-19-14-6-5-11(8-15(14)20-2)13-10-21-16(18-13)12-4-3-7-17-9-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6103 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.17797	SlogP: 3.8893	Reactive groups: 0

Topological Properties
Globularity: 0.00611048	Sterimol/B1: 2.3856	Sterimol/B2: 2.5984	Sterimol/B3: 4.59503
Sterimol/B4: 6.14783	Sterimol/L: 17.1148

Surface and Volume Properties
Accessible surface: 540.341	Positive charged surface: 365.722	Negative charged surface: 174.619	Volume: 278.875
Hydrophobic surface: 493.208	Hydrophilic surface: 47.133

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.