MMsINC Database Search


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MMsINC code: MMs01981555

Type: Neutral
Formula: C₂₄H₂₁NO₄S

SMILES:

S(=O)(=O)(\C(=C\c1cc(OC)c(OCCc2ccccc2)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C24H21NO4S/c1-28-24-17-20(12-13-23(24)29-15-14-19-8-4-2-5-9-19)16-22(18-25)30(26,27)21-10-6-3-7-11-21/h2-13,16-17H,14-15H2,1H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.133 kcal/mol

Physical Properties
Molecular Weight: 419.501 g/mol	logS: -6.17234	SlogP: 4.65505	Reactive groups: 0

Topological Properties
Globularity: 0.0557985	Sterimol/B1: 2.3797	Sterimol/B2: 3.23846	Sterimol/B3: 5.04784
Sterimol/B4: 9.5444	Sterimol/L: 19.6365

Surface and Volume Properties
Accessible surface: 713.459	Positive charged surface: 395.07	Negative charged surface: 318.39	Volume: 398.375
Hydrophobic surface: 595.254	Hydrophilic surface: 118.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.