MMsINC Database Search


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MMsINC code: MMs02652420

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1cc(C)c(cc1C)C

InChI:

InChI=1/C14H16N2O2S/c1-10-8-12(3)14(9-11(10)2)19(17,18)16-13-4-6-15-7-5-13/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)=51.7536 kcal/mol

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

Topological Properties
Globularity: 0.269396	Sterimol/B1: 3.50941	Sterimol/B2: 4.705	Sterimol/B3: 5.25029
Sterimol/B4: 5.66648	Sterimol/L: 11.3592

Surface and Volume Properties
Accessible surface: 478.889	Positive charged surface: 298.081	Negative charged surface: 180.808	Volume: 259.75
Hydrophobic surface: 390.35	Hydrophilic surface: 88.539

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.