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MMsINC code: MMs00479614

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S=C1NC(C(C(O)=O)=C(N1)C)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O2S/c1-7-3-5-9(6-4-7)11-10(12(16)17)8(2)14-13(18)15-11/h3-6,11H,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6148 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.79579	SlogP: 1.96792	Reactive groups: 0

Topological Properties
Globularity: 0.154287	Sterimol/B1: 2.55525	Sterimol/B2: 4.51975	Sterimol/B3: 4.86963
Sterimol/B4: 5.92781	Sterimol/L: 12.5829

Surface and Volume Properties
Accessible surface: 460.56	Positive charged surface: 258.909	Negative charged surface: 201.652	Volume: 239.75
Hydrophobic surface: 280.607	Hydrophilic surface: 179.953

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00479615
AURORAFEINCHEMIE-ZINC06667155