MMsINC Database Search


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MMsINC code: MMs02557396

Type: Neutral
Formula: C₂₁H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1c2c(ccc1OCC)cccc2)\C#N)c1ccccc1

InChI:

InChI=1/C21H17NO3S/c1-2-25-21-13-12-16-8-6-7-11-19(16)20(21)14-18(15-22)26(23,24)17-9-4-3-5-10-17/h3-14H,2H2,1H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.682 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -6.49768	SlogP: 4.57688	Reactive groups: 0

Topological Properties
Globularity: 0.182111	Sterimol/B1: 2.09957	Sterimol/B2: 3.20043	Sterimol/B3: 5.37502
Sterimol/B4: 11.1597	Sterimol/L: 13.0943

Surface and Volume Properties
Accessible surface: 582.662	Positive charged surface: 313.257	Negative charged surface: 263.095	Volume: 339.625
Hydrophobic surface: 467.677	Hydrophilic surface: 114.985

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.