MMsINC Database Search


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MMsINC code: MMs00264018

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

S(CCOc1ccccc1)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C16H16N2OS/c1-12-7-8-14-15(11-12)18-16(17-14)20-10-9-19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8601 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -5.74636	SlogP: 4.04242	Reactive groups: 0

Topological Properties
Globularity: 0.0049797	Sterimol/B1: 2.37653	Sterimol/B2: 2.51213	Sterimol/B3: 3.96654
Sterimol/B4: 4.10289	Sterimol/L: 19.3875

Surface and Volume Properties
Accessible surface: 556.452	Positive charged surface: 327.468	Negative charged surface: 228.984	Volume: 276.625
Hydrophobic surface: 461.95	Hydrophilic surface: 94.502

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.