MMsINC Database Search


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MMsINC code: MMs01123819

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S1CCN(C(=O)COc2ccccc2)C1c1cccnc1

InChI:

InChI=1/C16H16N2O2S/c19-15(12-20-14-6-2-1-3-7-14)18-9-10-21-16(18)13-5-4-8-17-11-13/h1-8,11,16H,9-10,12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5164 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.03305	SlogP: 2.8301	Reactive groups: 0

Topological Properties
Globularity: 0.0674949	Sterimol/B1: 3.31408	Sterimol/B2: 3.69238	Sterimol/B3: 4.32314
Sterimol/B4: 6.13747	Sterimol/L: 15.5275

Surface and Volume Properties
Accessible surface: 536.369	Positive charged surface: 329.732	Negative charged surface: 206.636	Volume: 282.5
Hydrophobic surface: 445.357	Hydrophilic surface: 91.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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.