MMsINC Database Search


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MMsINC code: MMs00600707

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S=C1NC(C(C(=O)C)=C(N1)C)c1ccccc1O

InChI:

InChI=1/C13H14N2O2S/c1-7-11(8(2)16)12(15-13(18)14-7)9-5-3-4-6-10(9)17/h3-6,12,17H,1-2H3,(H2,14,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9455 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.30279	SlogP: 1.8695	Reactive groups: 1

Topological Properties
Globularity: 0.252029	Sterimol/B1: 3.55856	Sterimol/B2: 3.69554	Sterimol/B3: 4.51321
Sterimol/B4: 7.21261	Sterimol/L: 11.4942

Surface and Volume Properties
Accessible surface: 450.563	Positive charged surface: 235.716	Negative charged surface: 214.846	Volume: 237.625
Hydrophobic surface: 272.774	Hydrophilic surface: 177.789

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.