MMsINC Database Search


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MMsINC code: MMs00049272

Type: Neutral
Formula: C₉H₉NO₂S

SMILES:

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

InChI:

InChI=1/C9H9NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0974 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -1.93797	SlogP: 1.15615	Reactive groups: 0

Topological Properties
Globularity: 0.102071	Sterimol/B1: 2.05084	Sterimol/B2: 3.61597	Sterimol/B3: 3.61986
Sterimol/B4: 4.25595	Sterimol/L: 12.6651

Surface and Volume Properties
Accessible surface: 378.189	Positive charged surface: 191.564	Negative charged surface: 186.625	Volume: 175.75
Hydrophobic surface: 233.417	Hydrophilic surface: 144.772

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.