MMsINC Database Search


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MMsINC code: MMs00086236

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S(C)C=1NC(=O)CC(C=1C#N)c1cc(OC)c(O)cc1

InChI:

InChI=1/C14H14N2O3S/c1-19-12-5-8(3-4-11(12)17)9-6-13(18)16-14(20-2)10(9)7-15/h3-5,9,17H,6H2,1-2H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1586 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.1924	SlogP: 2.10248	Reactive groups: 0

Topological Properties
Globularity: 0.158408	Sterimol/B1: 3.62843	Sterimol/B2: 4.39661	Sterimol/B3: 4.8882
Sterimol/B4: 5.73191	Sterimol/L: 14.4016

Surface and Volume Properties
Accessible surface: 503.874	Positive charged surface: 294.183	Negative charged surface: 209.691	Volume: 259.75
Hydrophobic surface: 294.466	Hydrophilic surface: 209.408

Pharmacophoric Properties
Hydrogen bond donors: 2	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.