MMsINC Database Search


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MMsINC code: MMs01660448

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H23NO3S/c1-3-24(4-2)28(26,27)21-15-12-20(13-16-21)23(25)17-14-19-10-7-9-18-8-5-6-11-22(18)19/h5-17H,3-4H2,1-2H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5051 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -6.40937	SlogP: 4.7664	Reactive groups: 1

Topological Properties
Globularity: 0.0302194	Sterimol/B1: 2.34837	Sterimol/B2: 3.01361	Sterimol/B3: 5.4256
Sterimol/B4: 6.60277	Sterimol/L: 20.4498

Surface and Volume Properties
Accessible surface: 658.657	Positive charged surface: 341.648	Negative charged surface: 307.202	Volume: 382.375
Hydrophobic surface: 529.351	Hydrophilic surface: 129.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.