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MMsINC code: MMs02211047

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(CC(=O)NC1c2c(NC1=O)cccc2)CC(OC)=O

InChI:

InChI=1/C13H14N2O4S/c1-19-11(17)7-20-6-10(16)15-12-8-4-2-3-5-9(8)14-13(12)18/h2-5,12H,6-7H2,1H3,(H,14,18)(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6487 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -3.28199	SlogP: 0.7977	Reactive groups: 1

Topological Properties
Globularity: 0.025408	Sterimol/B1: 3.06911	Sterimol/B2: 3.23334	Sterimol/B3: 4.3117
Sterimol/B4: 4.94343	Sterimol/L: 18.6108

Surface and Volume Properties
Accessible surface: 540.302	Positive charged surface: 350.039	Negative charged surface: 190.263	Volume: 259.125
Hydrophobic surface: 349.48	Hydrophilic surface: 190.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.