MMsINC Database Search


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MMsINC code: MMs00848091

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1nccc(c1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O3S/c1-12-3-5-14(6-4-12)22(20,21)10-8-16(19)18-15-11-13(2)7-9-17-15/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7173 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.40488	SlogP: 2.50094	Reactive groups: 0

Topological Properties
Globularity: 0.0333923	Sterimol/B1: 3.15853	Sterimol/B2: 3.59874	Sterimol/B3: 3.65194
Sterimol/B4: 6.01102	Sterimol/L: 19.4084

Surface and Volume Properties
Accessible surface: 583.912	Positive charged surface: 350.556	Negative charged surface: 233.356	Volume: 295
Hydrophobic surface: 466.104	Hydrophilic surface: 117.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.