MMsINC Database Search


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MMsINC code: MMs00098620

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cc(nc1Nc1ccc(O)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H14N2O2S/c1-20-14-8-2-11(3-9-14)15-10-21-16(18-15)17-12-4-6-13(19)7-5-12/h2-10,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7395 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.56018	SlogP: 4.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0117938	Sterimol/B1: 2.64067	Sterimol/B2: 2.74013	Sterimol/B3: 3.57956
Sterimol/B4: 4.3097	Sterimol/L: 19.1016

Surface and Volume Properties
Accessible surface: 540.427	Positive charged surface: 320.371	Negative charged surface: 220.056	Volume: 277.625
Hydrophobic surface: 437.485	Hydrophilic surface: 102.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.