MMsINC Database Search


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MMsINC code: MMs00160504

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H24N2O4S/c22-19(20-14-17-10-7-13-25-17)15-21(16-8-3-1-4-9-16)26(23,24)18-11-5-2-6-12-18/h2,5-7,10-13,16H,1,3-4,8-9,14-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6107 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.46162	SlogP: 3.1858	Reactive groups: 0

Topological Properties
Globularity: 0.096949	Sterimol/B1: 2.9193	Sterimol/B2: 2.92486	Sterimol/B3: 5.18941
Sterimol/B4: 9.75199	Sterimol/L: 16.6907

Surface and Volume Properties
Accessible surface: 627.184	Positive charged surface: 365.246	Negative charged surface: 261.938	Volume: 348.125
Hydrophobic surface: 525.63	Hydrophilic surface: 101.554

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.