MMsINC Database Search


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MMsINC code: MMs02833460

Type: Neutral
Formula: C₁₉H₁₉NO₂S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(cc1)C(C)(C)C)\C#N)c1ccccc1

InChI:

InChI=1/C19H19NO2S/c1-19(2,3)16-11-9-15(10-12-16)13-18(14-20)23(21,22)17-7-5-4-6-8-17/h4-13H,1-3H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4311 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -6.26179	SlogP: 4.32248	Reactive groups: 0

Topological Properties
Globularity: 0.0830355	Sterimol/B1: 3.43849	Sterimol/B2: 4.18903	Sterimol/B3: 4.39065
Sterimol/B4: 5.2223	Sterimol/L: 15.8438

Surface and Volume Properties
Accessible surface: 568.448	Positive charged surface: 292.68	Negative charged surface: 275.768	Volume: 317
Hydrophobic surface: 412.057	Hydrophilic surface: 156.391

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.