MMsINC Database Search


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MMsINC code: MMs02526483

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1c(noc1C)C

InChI:

InChI=1/C13H14N2O4S/c1-8-13(10(3)19-14-8)20(17,18)15-12-6-4-5-11(7-12)9(2)16/h4-7,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4591 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.63212	SlogP: 2.29484	Reactive groups: 0

Topological Properties
Globularity: 0.184764	Sterimol/B1: 2.53796	Sterimol/B2: 3.94972	Sterimol/B3: 4.14588
Sterimol/B4: 6.26697	Sterimol/L: 13.4577

Surface and Volume Properties
Accessible surface: 468.914	Positive charged surface: 237.4	Negative charged surface: 231.514	Volume: 254
Hydrophobic surface: 330.693	Hydrophilic surface: 138.221

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.