MMsINC Database Search


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MMsINC code: MMs00777413

Type: Neutral
Formula: C₁₅H₁₄N₂O₆S

SMILES:

S1\C(=C/c2ccc(OCC(=O)N)cc2)\C(=O)N(CC(OC)=O)C1=O

InChI:

InChI=1/C15H14N2O6S/c1-22-13(19)7-17-14(20)11(24-15(17)21)6-9-2-4-10(5-3-9)23-8-12(16)18/h2-6H,7-8H2,1H3,(H2,16,18)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4134 kcal/mol

Physical Properties
Molecular Weight: 350.351 g/mol	logS: -3.72178	SlogP: 0.76	Reactive groups: 1

Topological Properties
Globularity: 0.0395199	Sterimol/B1: 2.43342	Sterimol/B2: 2.54087	Sterimol/B3: 3.82633
Sterimol/B4: 9.34903	Sterimol/L: 15.3844

Surface and Volume Properties
Accessible surface: 579.935	Positive charged surface: 348.946	Negative charged surface: 230.989	Volume: 294.875
Hydrophobic surface: 307.364	Hydrophilic surface: 272.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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.