MMsINC Database Search


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MMsINC code: MMs01225632

Type: Neutral
Formula: C₁₉H₁₃NO₂S

SMILES:

S(=O)(=O)(\C(=C/c1c2c(ccc1)cccc2)\C#N)c1ccccc1

InChI:

InChI=1/C19H13NO2S/c20-14-18(23(21,22)17-10-2-1-3-11-17)13-16-9-6-8-15-7-4-5-12-19(15)16/h1-13H/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6618 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -6.12009	SlogP: 4.17818	Reactive groups: 0

Topological Properties
Globularity: 0.0770921	Sterimol/B1: 3.27579	Sterimol/B2: 4.54863	Sterimol/B3: 4.95441
Sterimol/B4: 5.22994	Sterimol/L: 15.9199

Surface and Volume Properties
Accessible surface: 539.327	Positive charged surface: 235.036	Negative charged surface: 293.973	Volume: 297
Hydrophobic surface: 434.788	Hydrophilic surface: 104.539

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.