MMsINC Database Search


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MMsINC code: MMs01068289

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1cc2c(NC(=O)C2=O)cc1

InChI:

InChI=1/C13H14N2O4S/c16-12-10-7-9(5-6-11(10)14-13(12)17)20(18,19)15-8-3-1-2-4-8/h5-8,15H,1-4H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.251 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.83462	SlogP: 1.0423	Reactive groups: 0

Topological Properties
Globularity: 0.130382	Sterimol/B1: 3.15337	Sterimol/B2: 3.17773	Sterimol/B3: 4.63038
Sterimol/B4: 6.29508	Sterimol/L: 14.0162

Surface and Volume Properties
Accessible surface: 486.093	Positive charged surface: 279.002	Negative charged surface: 207.091	Volume: 250.375
Hydrophobic surface: 278.672	Hydrophilic surface: 207.421

Pharmacophoric Properties
Hydrogen bond donors: 2	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.