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MMsINC code: MMs00841846

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H16N2O2S/c20-16-11-22-15-7-6-13(10-14(15)19-16)17(21)18-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0738 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.73271	SlogP: 2.70327	Reactive groups: 0

Topological Properties
Globularity: 0.0363403	Sterimol/B1: 3.14594	Sterimol/B2: 3.60807	Sterimol/B3: 3.73355
Sterimol/B4: 4.9343	Sterimol/L: 18.9675

Surface and Volume Properties
Accessible surface: 566.056	Positive charged surface: 318.832	Negative charged surface: 247.224	Volume: 291.625
Hydrophobic surface: 408.85	Hydrophilic surface: 157.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.