MMsINC Database Search


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MMsINC code: MMs02564509

Type: Neutral
Formula: C₂₆H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1c2c(ccc1OCc1ccccc1)cccc2)\C#N)c1ccccc1

InChI:

InChI=1/C26H19NO3S/c27-18-23(31(28,29)22-12-5-2-6-13-22)17-25-24-14-8-7-11-21(24)15-16-26(25)30-19-20-9-3-1-4-10-20/h1-17H,19H2/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.82 kcal/mol

Physical Properties
Molecular Weight: 425.508 g/mol	logS: -7.93837	SlogP: 6.02358	Reactive groups: 0

Topological Properties
Globularity: 0.171067	Sterimol/B1: 4.29496	Sterimol/B2: 4.54528	Sterimol/B3: 4.99567
Sterimol/B4: 8.57533	Sterimol/L: 16.1029

Surface and Volume Properties
Accessible surface: 670.197	Positive charged surface: 332.686	Negative charged surface: 330.618	Volume: 401.375
Hydrophobic surface: 569.679	Hydrophilic surface: 100.518

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.