MMsINC Database Search


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MMsINC code: MMs00920241

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C17H14N2O2S/c20-17(13-11-15(21-18-13)16-8-4-10-22-16)19-9-3-6-12-5-1-2-7-14(12)19/h1-2,4-5,7-8,10-11H,3,6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.116 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.45152	SlogP: 3.99607	Reactive groups: 0

Topological Properties
Globularity: 0.0146091	Sterimol/B1: 2.71622	Sterimol/B2: 3.21763	Sterimol/B3: 3.39267
Sterimol/B4: 6.30429	Sterimol/L: 17.2206

Surface and Volume Properties
Accessible surface: 526.433	Positive charged surface: 282.346	Negative charged surface: 244.086	Volume: 281.75
Hydrophobic surface: 481.159	Hydrophilic surface: 45.274

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.