MMsINC Database Search


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MMsINC code: MMs01246863

Type: Neutral
Formula: C₂₀H₂₁NO₂S

SMILES:

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

InChI:

InChI=1/C20H21NO2S/c1-15-5-11-18(12-6-15)24(22,23)19(14-21)13-16-7-9-17(10-8-16)20(2,3)4/h5-13H,1-4H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.51 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -6.73571	SlogP: 4.6309	Reactive groups: 0

Topological Properties
Globularity: 0.0717096	Sterimol/B1: 2.14397	Sterimol/B2: 3.35917	Sterimol/B3: 5.02386
Sterimol/B4: 7.16247	Sterimol/L: 17.4857

Surface and Volume Properties
Accessible surface: 598.196	Positive charged surface: 320.371	Negative charged surface: 277.825	Volume: 335
Hydrophobic surface: 442.895	Hydrophilic surface: 155.301

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.