MMsINC Database Search


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MMsINC code: MMs02524507

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CCCC(=O)NCc1occc1)C)c1ccccc1

InChI:

InChI=1/C16H20N2O4S/c1-18(23(20,21)15-8-3-2-4-9-15)11-5-10-16(19)17-13-14-7-6-12-22-14/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7065 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.07417	SlogP: 2.2631	Reactive groups: 0

Topological Properties
Globularity: 0.0344532	Sterimol/B1: 2.16889	Sterimol/B2: 2.31334	Sterimol/B3: 4.55113
Sterimol/B4: 7.50283	Sterimol/L: 19.3396

Surface and Volume Properties
Accessible surface: 601.515	Positive charged surface: 356.444	Negative charged surface: 245.072	Volume: 312.875
Hydrophobic surface: 484.134	Hydrophilic surface: 117.381

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.