MMsINC Database Search


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MMsINC code: MMs00830716

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(C)C1=Nc2c(cccc2)C(=O)N1CCc1ccccc1

InChI:

InChI=1/C17H16N2OS/c1-21-17-18-15-10-6-5-9-14(15)16(20)19(17)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.392 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.96267	SlogP: 3.73557	Reactive groups: 0

Topological Properties
Globularity: 0.0213689	Sterimol/B1: 2.47378	Sterimol/B2: 2.69049	Sterimol/B3: 2.83484
Sterimol/B4: 8.54742	Sterimol/L: 16.3578

Surface and Volume Properties
Accessible surface: 527.832	Positive charged surface: 300.414	Negative charged surface: 227.418	Volume: 285.375
Hydrophobic surface: 466.733	Hydrophilic surface: 61.099

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.