MMsINC Database Search


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MMsINC code: MMs00851229

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C16H14N2O2S/c1-2-11-6-3-4-7-12(11)17-16(19)13-10-14(20-18-13)15-8-5-9-21-15/h3-10H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1418 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.84756	SlogP: 4.21777	Reactive groups: 0

Topological Properties
Globularity: 0.0167281	Sterimol/B1: 2.22419	Sterimol/B2: 2.5214	Sterimol/B3: 3.4667
Sterimol/B4: 7.46047	Sterimol/L: 17.2215

Surface and Volume Properties
Accessible surface: 535.065	Positive charged surface: 269.261	Negative charged surface: 265.804	Volume: 276.5
Hydrophobic surface: 454.41	Hydrophilic surface: 80.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.