MMsINC Database Search


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MMsINC code: MMs00135169

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C17H14N2OS/c20-17(16-2-1-11-21-16)19-15-5-3-13(4-6-15)12-14-7-9-18-10-8-14/h1-11H,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4989 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.01978	SlogP: 3.98617	Reactive groups: 0

Topological Properties
Globularity: 0.0569148	Sterimol/B1: 3.34388	Sterimol/B2: 3.42858	Sterimol/B3: 4.03402
Sterimol/B4: 4.33819	Sterimol/L: 16.8031

Surface and Volume Properties
Accessible surface: 535.381	Positive charged surface: 309.508	Negative charged surface: 225.873	Volume: 281.5
Hydrophobic surface: 476.915	Hydrophilic surface: 58.466

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.