MMsINC Database Search


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MMsINC code: MMs02744060

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

S(=O)(=O)(\C(=C/C(C)c1ccccc1)\C#N)c1ccccc1

InChI:

InChI=1/C17H15NO2S/c1-14(15-8-4-2-5-9-15)12-17(13-18)21(19,20)16-10-6-3-7-11-16/h2-12,14H,1H3/b17-12-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5645 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -4.8189	SlogP: 3.67148	Reactive groups: 0

Topological Properties
Globularity: 0.174695	Sterimol/B1: 2.33137	Sterimol/B2: 3.07631	Sterimol/B3: 6.54115
Sterimol/B4: 6.83519	Sterimol/L: 13.0674

Surface and Volume Properties
Accessible surface: 502.538	Positive charged surface: 237.024	Negative charged surface: 265.514	Volume: 282.75
Hydrophobic surface: 365.53	Hydrophilic surface: 137.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.