MMsINC Database Search


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MMsINC code: MMs03938258

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)N1CCOCC1

InChI:

InChI=1/C14H16N2O4S/c1-11-5-6-12-3-2-4-13(14(12)15-11)20-21(17,18)16-7-9-19-10-8-16/h2-6H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3856 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.62463	SlogP: 1.49902	Reactive groups: 0

Topological Properties
Globularity: 0.211289	Sterimol/B1: 2.28302	Sterimol/B2: 2.46893	Sterimol/B3: 5.37037
Sterimol/B4: 7.83575	Sterimol/L: 12.095

Surface and Volume Properties
Accessible surface: 468.009	Positive charged surface: 290.237	Negative charged surface: 174.274	Volume: 265.5
Hydrophobic surface: 381.591	Hydrophilic surface: 86.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.