MMsINC Database Search


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MMsINC code: MMs02835179

Type: Neutral
Formula: C₂₃H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1cc(OCCc2ccccc2)ccc1)\C#N)c1ccccc1

InChI:

InChI=1/C23H19NO3S/c24-18-23(28(25,26)22-12-5-2-6-13-22)17-20-10-7-11-21(16-20)27-15-14-19-8-3-1-4-9-19/h1-13,16-17H,14-15H2/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4515 kcal/mol

Physical Properties
Molecular Weight: 389.475 g/mol	logS: -6.12196	SlogP: 4.64645	Reactive groups: 0

Topological Properties
Globularity: 0.0609422	Sterimol/B1: 4.05946	Sterimol/B2: 4.41386	Sterimol/B3: 4.51808
Sterimol/B4: 6.84712	Sterimol/L: 18.5656

Surface and Volume Properties
Accessible surface: 670.776	Positive charged surface: 340.553	Negative charged surface: 330.223	Volume: 372
Hydrophobic surface: 562.089	Hydrophilic surface: 108.687

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.