MMsINC Database Search


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MMsINC code: MMs00500385

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(CC(OCC)=O)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C12H12N2O3S/c1-2-17-10(15)7-18-12-13-9-6-4-3-5-8(9)11(16)14-12/h3-6H,2,7H2,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7846 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -3.97467	SlogP: 1.7138	Reactive groups: 1

Topological Properties
Globularity: 0.00933269	Sterimol/B1: 2.37452	Sterimol/B2: 2.3761	Sterimol/B3: 3.67752
Sterimol/B4: 5.75629	Sterimol/L: 16.1889

Surface and Volume Properties
Accessible surface: 489.548	Positive charged surface: 295.704	Negative charged surface: 193.844	Volume: 236.5
Hydrophobic surface: 304.299	Hydrophilic surface: 185.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.