MMsINC Database Search


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MMsINC code: MMs03689553

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1nccc2c1cccc2)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5581 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.96686	SlogP: 3.59797	Reactive groups: 0

Topological Properties
Globularity: 0.105322	Sterimol/B1: 3.23522	Sterimol/B2: 3.9944	Sterimol/B3: 5.2068
Sterimol/B4: 5.8893	Sterimol/L: 15.8826

Surface and Volume Properties
Accessible surface: 535.693	Positive charged surface: 291.33	Negative charged surface: 232.18	Volume: 288.625
Hydrophobic surface: 427.712	Hydrophilic surface: 107.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.