MMsINC Database Search


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MMsINC code: MMs00115725

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(C)c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1891 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.20815	SlogP: 2.80766	Reactive groups: 0

Topological Properties
Globularity: 0.209969	Sterimol/B1: 2.63287	Sterimol/B2: 3.39888	Sterimol/B3: 5.11802
Sterimol/B4: 6.3151	Sterimol/L: 12.5336

Surface and Volume Properties
Accessible surface: 473.948	Positive charged surface: 270.184	Negative charged surface: 203.763	Volume: 255
Hydrophobic surface: 395.377	Hydrophilic surface: 78.571

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.