MMsINC Database Search


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MMsINC code: MMs01237838

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H16N2O3S/c1-2-16-21(19,20)14-10-8-12(9-11-14)15(18)17-13-6-4-3-5-7-13/h3-11,16H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4645 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.52006	SlogP: 2.2371	Reactive groups: 0

Topological Properties
Globularity: 0.0432769	Sterimol/B1: 2.51279	Sterimol/B2: 2.56535	Sterimol/B3: 5.01674
Sterimol/B4: 6.23849	Sterimol/L: 17.3008

Surface and Volume Properties
Accessible surface: 540.712	Positive charged surface: 295.598	Negative charged surface: 245.114	Volume: 276.25
Hydrophobic surface: 396.47	Hydrophilic surface: 144.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.