MMsINC Database Search


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MMsINC code: MMs00533235

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S₂

SMILES:

s1c2c(nc1SCC(=O)NC(OCC)=O)cccc2

InChI:

InChI=1/C12H12N2O3S2/c1-2-17-11(16)14-10(15)7-18-12-13-8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7208 kcal/mol

Physical Properties
Molecular Weight: 296.371 g/mol	logS: -4.65704	SlogP: 2.6611	Reactive groups: 0

Topological Properties
Globularity: 0.00563345	Sterimol/B1: 2.37503	Sterimol/B2: 2.37558	Sterimol/B3: 3.17406
Sterimol/B4: 4.95086	Sterimol/L: 19.3936

Surface and Volume Properties
Accessible surface: 522.619	Positive charged surface: 291.313	Negative charged surface: 231.306	Volume: 256.375
Hydrophobic surface: 331.532	Hydrophilic surface: 191.087

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.