MMsINC Database Search


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MMsINC code: MMs00805648

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(CC(=O)N1CC(=O)Nc2c1cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3639 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.12157	SlogP: 3.07242	Reactive groups: 0

Topological Properties
Globularity: 0.0146623	Sterimol/B1: 2.6695	Sterimol/B2: 2.96857	Sterimol/B3: 4.60434
Sterimol/B4: 5.10933	Sterimol/L: 17.7429

Surface and Volume Properties
Accessible surface: 551.522	Positive charged surface: 302.499	Negative charged surface: 249.023	Volume: 291.875
Hydrophobic surface: 413.849	Hydrophilic surface: 137.673

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.