MMsINC Database Search


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MMsINC code: MMs00115766

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(C)c(C)c1C

InChI:

InChI=1/C14H16N2O2S/c1-10-6-7-14(12(3)11(10)2)19(17,18)16-13-5-4-8-15-9-13/h4-9,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8485 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.89689	SlogP: 2.80766	Reactive groups: 0

Topological Properties
Globularity: 0.17056	Sterimol/B1: 2.67703	Sterimol/B2: 3.63416	Sterimol/B3: 4.63843
Sterimol/B4: 6.29582	Sterimol/L: 13.2146

Surface and Volume Properties
Accessible surface: 474.768	Positive charged surface: 274.133	Negative charged surface: 200.635	Volume: 258.25
Hydrophobic surface: 382.487	Hydrophilic surface: 92.281

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.