MMsINC Database Search


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MMsINC code: MMs00601305

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc(O)c(O)cc1

InChI:

InChI=1/C14H16N2O4S/c1-3-20-13(19)11-7(2)15-14(21)16-12(11)8-4-5-9(17)10(18)6-8/h4-6,12,17-18H,3H2,1-2H3,(H2,15,16,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6441 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.33751	SlogP: 1.5492	Reactive groups: 0

Topological Properties
Globularity: 0.18389	Sterimol/B1: 2.53692	Sterimol/B2: 3.19072	Sterimol/B3: 4.27982
Sterimol/B4: 7.72109	Sterimol/L: 12.355

Surface and Volume Properties
Accessible surface: 504.029	Positive charged surface: 290.952	Negative charged surface: 213.077	Volume: 273.25
Hydrophobic surface: 259.457	Hydrophilic surface: 244.572

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.