MMsINC Database Search


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MMsINC code: MMs03552023

Type: Neutral
Formula: C₂₃H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCc2ccccc2)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C23H19NO3S/c1-18-7-13-22(14-8-18)28(25,26)23(16-24)15-19-9-11-21(12-10-19)27-17-20-5-3-2-4-6-20/h2-15H,17H2,1H3/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.746 kcal/mol

Physical Properties
Molecular Weight: 389.475 g/mol	logS: -6.53441	SlogP: 5.1788	Reactive groups: 0

Topological Properties
Globularity: 0.0487652	Sterimol/B1: 2.3335	Sterimol/B2: 3.58452	Sterimol/B3: 4.62772
Sterimol/B4: 8.63735	Sterimol/L: 19.7126

Surface and Volume Properties
Accessible surface: 668.09	Positive charged surface: 351.41	Negative charged surface: 316.68	Volume: 370
Hydrophobic surface: 557.797	Hydrophilic surface: 110.293

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.