MMsINC Database Search


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MMsINC code: MMs01123827

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S1CCN(C(=O)c2ccccc2OC)C1c1cccnc1

InChI:

InChI=1/C16H16N2O2S/c1-20-14-7-3-2-6-13(14)15(19)18-9-10-21-16(18)12-5-4-8-17-11-12/h2-8,11,16H,9-10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9921 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.00661	SlogP: 3.0735	Reactive groups: 0

Topological Properties
Globularity: 0.207184	Sterimol/B1: 2.26153	Sterimol/B2: 2.90883	Sterimol/B3: 5.28852
Sterimol/B4: 7.79791	Sterimol/L: 13.2338

Surface and Volume Properties
Accessible surface: 518.758	Positive charged surface: 352.68	Negative charged surface: 166.078	Volume: 281.875
Hydrophobic surface: 436.917	Hydrophilic surface: 81.841

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.