MMsINC Database Search


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MMsINC code: MMs00423119

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CC)c1ccccc1C(=O)N1CC(=O)Nc2c1cccc2

InChI:

InChI=1/C17H16N2O2S/c1-2-22-15-10-6-3-7-12(15)17(21)19-11-16(20)18-13-8-4-5-9-14(13)19/h3-10H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.882 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.94842	SlogP: 3.3975	Reactive groups: 0

Topological Properties
Globularity: 0.132845	Sterimol/B1: 2.06181	Sterimol/B2: 3.83628	Sterimol/B3: 4.52745
Sterimol/B4: 8.8326	Sterimol/L: 13.9203

Surface and Volume Properties
Accessible surface: 536.7	Positive charged surface: 312.661	Negative charged surface: 224.039	Volume: 290.375
Hydrophobic surface: 395.69	Hydrophilic surface: 141.01

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.