MMsINC Database Search


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MMsINC code: MMs00830077

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

s1c2c(nc1C)ccc(OC)c2NC(=O)C

InChI:

InChI=1/C11H12N2O2S/c1-6(14)12-10-9(15-3)5-4-8-11(10)16-7(2)13-8/h4-5H,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9352 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.32211	SlogP: 2.57172	Reactive groups: 0

Topological Properties
Globularity: 0.0483941	Sterimol/B1: 2.78212	Sterimol/B2: 3.35077	Sterimol/B3: 5.04436
Sterimol/B4: 5.54451	Sterimol/L: 12.8295

Surface and Volume Properties
Accessible surface: 451.462	Positive charged surface: 287.828	Negative charged surface: 163.634	Volume: 215.625
Hydrophobic surface: 375.805	Hydrophilic surface: 75.657

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.