MMsINC Database Search


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MMsINC code: MMs01298810

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S1\C(\NC(C)=C1C(=O)C)=N/C(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C15H16N2O4S/c1-8-13(9(2)18)22-15(16-8)17-14(19)10-5-11(20-3)7-12(6-10)21-4/h5-7H,1-4H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3101 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -3.69781	SlogP: 2.3569	Reactive groups: 1

Topological Properties
Globularity: 0.00809278	Sterimol/B1: 2.28959	Sterimol/B2: 2.35158	Sterimol/B3: 2.55235
Sterimol/B4: 7.36572	Sterimol/L: 16.7462

Surface and Volume Properties
Accessible surface: 562.197	Positive charged surface: 366.384	Negative charged surface: 195.814	Volume: 286.25
Hydrophobic surface: 417.256	Hydrophilic surface: 144.941

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.