MMsINC Database Search


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MMsINC code: MMs00923735

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccccc1C)C

InChI:

InChI=1/C14H20N2O4S/c1-10-6-4-5-7-12(10)16-14(18)13(15-11(2)17)8-9-21(3,19)20/h4-7,13H,8-9H2,1-3H3,(H,15,17)(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.362 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.24031	SlogP: 0.87292	Reactive groups: 0

Topological Properties
Globularity: 0.050687	Sterimol/B1: 2.28499	Sterimol/B2: 3.13787	Sterimol/B3: 3.97867
Sterimol/B4: 8.71249	Sterimol/L: 15.6281

Surface and Volume Properties
Accessible surface: 554.879	Positive charged surface: 319.307	Negative charged surface: 235.572	Volume: 287.375
Hydrophobic surface: 428.481	Hydrophilic surface: 126.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.