MMsINC Database Search


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MMsINC code: MMs00269566

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S1CCNC(=O)C1CC(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C13H16N2O3S/c1-18-10-4-2-3-9(7-10)15-12(16)8-11-13(17)14-5-6-19-11/h2-4,7,11H,5-6,8H2,1H3,(H,14,17)(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3986 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.83256	SlogP: 1.2554	Reactive groups: 0

Topological Properties
Globularity: 0.0519916	Sterimol/B1: 2.41112	Sterimol/B2: 3.6929	Sterimol/B3: 3.80044
Sterimol/B4: 4.33585	Sterimol/L: 16.8887

Surface and Volume Properties
Accessible surface: 503.878	Positive charged surface: 360.104	Negative charged surface: 143.775	Volume: 255.875
Hydrophobic surface: 366.059	Hydrophilic surface: 137.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.