MMsINC Database Search


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MMsINC code: MMs00912984

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(=O)(=O)(n1c2cc(C)c(cc2nc1)C)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C19H22N2O2S/c1-12(2)16-7-6-13(3)19(10-16)24(22,23)21-11-20-17-8-14(4)15(5)9-18(17)21/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9512 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -6.35821	SlogP: 4.32196	Reactive groups: 0

Topological Properties
Globularity: 0.122448	Sterimol/B1: 2.35009	Sterimol/B2: 2.93424	Sterimol/B3: 5.60333
Sterimol/B4: 8.31346	Sterimol/L: 14.5068

Surface and Volume Properties
Accessible surface: 563.495	Positive charged surface: 325.797	Negative charged surface: 237.698	Volume: 329.625
Hydrophobic surface: 441.112	Hydrophilic surface: 122.383

Pharmacophoric Properties
Hydrogen bond donors: 0	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.