MMsINC Database Search


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MMsINC code: MMs03069391

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1c2nc(cn2C=C1CC(O)=O)C1CCCCC1

InChI:

InChI=1/C13H16N2O2S/c16-12(17)6-10-7-15-8-11(14-13(15)18-10)9-4-2-1-3-5-9/h7-9H,1-6H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2173 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.43581	SlogP: 3.3096	Reactive groups: 0

Topological Properties
Globularity: 0.0491637	Sterimol/B1: 2.39127	Sterimol/B2: 3.68444	Sterimol/B3: 3.89768
Sterimol/B4: 4.15766	Sterimol/L: 16.2686

Surface and Volume Properties
Accessible surface: 482.657	Positive charged surface: 313.038	Negative charged surface: 169.618	Volume: 243.875
Hydrophobic surface: 345.861	Hydrophilic surface: 136.796

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03069392
PUBCHEM-ZINC03748981