MMsINC Database Search


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MMsINC code: MMs02773722

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

S(=O)(=O)(\C(=C/c1c2c(n(c1)C(C)C)cccc2)\C#N)c1ccccc1

InChI:

InChI=1/C20H18N2O2S/c1-15(2)22-14-16(19-10-6-7-11-20(19)22)12-18(13-21)25(23,24)17-8-4-3-5-9-17/h3-12,14-15H,1-2H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6141 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.08054	SlogP: 4.65608	Reactive groups: 0

Topological Properties
Globularity: 0.193173	Sterimol/B1: 2.30272	Sterimol/B2: 2.31896	Sterimol/B3: 7.36576
Sterimol/B4: 8.52502	Sterimol/L: 13.9204

Surface and Volume Properties
Accessible surface: 582.91	Positive charged surface: 302.507	Negative charged surface: 277.245	Volume: 333.875
Hydrophobic surface: 445.294	Hydrophilic surface: 137.616

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.