MMsINC Database Search


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MMsINC code: MMs03717256

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccc1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C14H14N2O4S/c1-10-6-5-9-13(15-10)16-21(18,19)12-8-4-3-7-11(12)14(17)20-2/h3-9H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0475 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -2.79496	SlogP: 1.97742	Reactive groups: 0

Topological Properties
Globularity: 0.166273	Sterimol/B1: 3.19552	Sterimol/B2: 4.63536	Sterimol/B3: 4.77406
Sterimol/B4: 5.78862	Sterimol/L: 13.367

Surface and Volume Properties
Accessible surface: 498.278	Positive charged surface: 305.23	Negative charged surface: 193.048	Volume: 269.75
Hydrophobic surface: 410.081	Hydrophilic surface: 88.197

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.