MMsINC Database Search


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MMsINC code: MMs02125640

Type: Neutral
Formula: C₁₃H₁₅NO₂S

SMILES:

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

InChI:

InChI=1/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8001 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -4.19509	SlogP: 2.79508	Reactive groups: 0

Topological Properties
Globularity: 0.126895	Sterimol/B1: 3.24112	Sterimol/B2: 3.35326	Sterimol/B3: 4.64751
Sterimol/B4: 4.81262	Sterimol/L: 14.297

Surface and Volume Properties
Accessible surface: 472.781	Positive charged surface: 242.535	Negative charged surface: 230.246	Volume: 239.25
Hydrophobic surface: 274.596	Hydrophilic surface: 198.185

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.