MMsINC Database Search


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MMsINC code: MMs00834320

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nccc2)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3281 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.10918	SlogP: 3.34402	Reactive groups: 0

Topological Properties
Globularity: 0.17498	Sterimol/B1: 2.22596	Sterimol/B2: 3.87442	Sterimol/B3: 4.18104
Sterimol/B4: 7.96406	Sterimol/L: 13.471

Surface and Volume Properties
Accessible surface: 513.475	Positive charged surface: 284.056	Negative charged surface: 223.92	Volume: 270.25
Hydrophobic surface: 412.304	Hydrophilic surface: 101.171

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.