MMsINC Database Search


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MMsINC code: MMs00114306

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H16N2O4S/c20-16-14-8-4-5-9-15(14)17(21)19(16)10-11-24(22,23)18-12-13-6-2-1-3-7-13/h1-9,18H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5119 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.51109	SlogP: 1.6686	Reactive groups: 0

Topological Properties
Globularity: 0.0651581	Sterimol/B1: 3.03191	Sterimol/B2: 3.89109	Sterimol/B3: 4.21634
Sterimol/B4: 6.18228	Sterimol/L: 17.9234

Surface and Volume Properties
Accessible surface: 587.593	Positive charged surface: 303.543	Negative charged surface: 284.051	Volume: 305.875
Hydrophobic surface: 424.699	Hydrophilic surface: 162.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.