MMsINC Database Search


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MMsINC code: MMs00269063

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1CCNC(=O)C1CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C14H18N2O2S/c1-2-10-5-3-4-6-11(10)16-13(17)9-12-14(18)15-7-8-19-12/h3-6,12H,2,7-9H2,1H3,(H,15,18)(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0588 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.45787	SlogP: 1.80917	Reactive groups: 0

Topological Properties
Globularity: 0.0371852	Sterimol/B1: 2.16227	Sterimol/B2: 2.55591	Sterimol/B3: 3.84298
Sterimol/B4: 7.43562	Sterimol/L: 14.9904

Surface and Volume Properties
Accessible surface: 507.844	Positive charged surface: 338.891	Negative charged surface: 168.953	Volume: 265.25
Hydrophobic surface: 370.15	Hydrophilic surface: 137.694

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