MMsINC Database Search


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MMsINC code: MMs03501237

Type: Neutral
Formula: C₂₂H₂₅NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1OCCCCCC)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C22H25NO3S/c1-3-4-5-8-15-26-22-10-7-6-9-19(22)16-21(17-23)27(24,25)20-13-11-18(2)12-14-20/h6-7,9-14,16H,3-5,8,15H2,1-2H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6188 kcal/mol

Physical Properties
Molecular Weight: 383.512 g/mol	logS: -6.84115	SlogP: 5.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0862538	Sterimol/B1: 4.03202	Sterimol/B2: 4.36154	Sterimol/B3: 5.49647
Sterimol/B4: 9.1358	Sterimol/L: 17.571

Surface and Volume Properties
Accessible surface: 701.505	Positive charged surface: 432.845	Negative charged surface: 268.66	Volume: 378.625
Hydrophobic surface: 574.4	Hydrophilic surface: 127.105

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.