MMsINC Database Search


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MMsINC code: MMs00626797

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(Cc1onc(n1)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H14N2OS/c1-12-7-9-13(10-8-12)16-17-15(19-18-16)11-20-14-5-3-2-4-6-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6554 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -6.44695	SlogP: 4.60372	Reactive groups: 0

Topological Properties
Globularity: 0.0354491	Sterimol/B1: 2.80195	Sterimol/B2: 3.61944	Sterimol/B3: 3.94089
Sterimol/B4: 5.07003	Sterimol/L: 18.7091

Surface and Volume Properties
Accessible surface: 541.666	Positive charged surface: 275.803	Negative charged surface: 265.863	Volume: 270.25
Hydrophobic surface: 452.586	Hydrophilic surface: 89.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.