MMsINC Database Search


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MMsINC code: MMs02141969

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1nc2c(cc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2S/c1-12-6-9-14(10-7-12)21(19,20)18-16-11-8-13-4-2-3-5-15(13)17-16/h2-11H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3905 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.42044	SlogP: 3.34402	Reactive groups: 0

Topological Properties
Globularity: 0.126909	Sterimol/B1: 2.46179	Sterimol/B2: 2.56704	Sterimol/B3: 5.24959
Sterimol/B4: 7.55001	Sterimol/L: 12.8719

Surface and Volume Properties
Accessible surface: 496.366	Positive charged surface: 251.565	Negative charged surface: 240.24	Volume: 273.375
Hydrophobic surface: 400.421	Hydrophilic surface: 95.945

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.