MMsINC Database Search


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MMsINC code: MMs01439904

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1CCCc1ccccc1

InChI:

InChI=1/C17H16N2OS/c20-16-14-10-4-5-11-15(14)18-17(21)19(16)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.729 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.16102	SlogP: 3.69247	Reactive groups: 0

Topological Properties
Globularity: 0.0889259	Sterimol/B1: 2.17505	Sterimol/B2: 3.47744	Sterimol/B3: 5.32224
Sterimol/B4: 6.14047	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 541.021	Positive charged surface: 298.959	Negative charged surface: 242.062	Volume: 285
Hydrophobic surface: 451.104	Hydrophilic surface: 89.917

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.