MMsINC Database Search


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MMsINC code: MMs02661930

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(C)c(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0163 kcal/mol

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

Topological Properties
Globularity: 0.278335	Sterimol/B1: 3.07115	Sterimol/B2: 4.4491	Sterimol/B3: 5.50578
Sterimol/B4: 5.86153	Sterimol/L: 11.5056

Surface and Volume Properties
Accessible surface: 477.53	Positive charged surface: 291.74	Negative charged surface: 185.789	Volume: 257.875
Hydrophobic surface: 388.944	Hydrophilic surface: 88.586

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.