MMsINC Database Search


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MMsINC code: MMs03501166

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1cc(OCC)ccc1)\C#N)c1ccccc1

InChI:

InChI=1/C17H15NO3S/c1-2-21-15-8-6-7-14(11-15)12-17(13-18)22(19,20)16-9-4-3-5-10-16/h3-12H,2H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7071 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -4.6198	SlogP: 3.42368	Reactive groups: 0

Topological Properties
Globularity: 0.155925	Sterimol/B1: 2.33685	Sterimol/B2: 4.80553	Sterimol/B3: 5.03413
Sterimol/B4: 7.15102	Sterimol/L: 15.2441

Surface and Volume Properties
Accessible surface: 550.432	Positive charged surface: 295.601	Negative charged surface: 254.831	Volume: 291.5
Hydrophobic surface: 417.385	Hydrophilic surface: 133.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.