MMsINC Database Search


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MMsINC code: MMs00139212

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1cccc1CNC(=O)Cn1cc(c2c1cccc2)C(=O)C

InChI:

InChI=1/C17H16N2O2S/c1-12(20)15-10-19(16-7-3-2-6-14(15)16)11-17(21)18-9-13-5-4-8-22-13/h2-8,10H,9,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5891 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.6282	SlogP: 3.7546	Reactive groups: 0

Topological Properties
Globularity: 0.0360754	Sterimol/B1: 1.969	Sterimol/B2: 3.02823	Sterimol/B3: 3.4022
Sterimol/B4: 8.95605	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 565.906	Positive charged surface: 299.883	Negative charged surface: 260.72	Volume: 294.625
Hydrophobic surface: 475.964	Hydrophilic surface: 89.942

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.