MMsINC Database Search


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MMsINC code: MMs00107191

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C14H16N2O4S/c1-7-11(13(18)20-3)12(16-14(21)15-7)8-4-5-9(17)10(6-8)19-2/h4-6,12,17H,1-3H3,(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)=56.7483 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.42263	SlogP: 1.4621	Reactive groups: 0

Topological Properties
Globularity: 0.201466	Sterimol/B1: 3.04463	Sterimol/B2: 4.2687	Sterimol/B3: 4.82907
Sterimol/B4: 6.77285	Sterimol/L: 12.7339

Surface and Volume Properties
Accessible surface: 506.405	Positive charged surface: 328.582	Negative charged surface: 177.823	Volume: 275
Hydrophobic surface: 311.704	Hydrophilic surface: 194.701

Pharmacophoric Properties
Hydrogen bond donors: 3	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.