MMsINC Database Search


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MMsINC code: MMs03456292

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(NCCOCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H19NO3S/c18-21(19,14-16-9-5-2-6-10-16)17-11-12-20-13-15-7-3-1-4-8-15/h1-10,17H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7288 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.07744	SlogP: 2.8556	Reactive groups: 0

Topological Properties
Globularity: 0.0590914	Sterimol/B1: 2.39805	Sterimol/B2: 3.52514	Sterimol/B3: 4.42719
Sterimol/B4: 6.76761	Sterimol/L: 17.2543

Surface and Volume Properties
Accessible surface: 580.973	Positive charged surface: 342.54	Negative charged surface: 238.433	Volume: 293.625
Hydrophobic surface: 500.181	Hydrophilic surface: 80.792

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.