MMsINC Database Search


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MMsINC code: MMs01867142

Type: Neutral
Formula: C₂₂H₃₁NO₃S

SMILES:

S(=O)(=O)(NCCC(CCC(C)C)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H31NO3S/c1-17(2)5-8-20(19-9-11-21(26-4)12-10-19)15-16-23-27(24,25)22-13-6-18(3)7-14-22/h6-7,9-14,17,20,23H,5,8,15-16H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5171 kcal/mol

Physical Properties
Molecular Weight: 389.56 g/mol	logS: -6.3544	SlogP: 4.89202	Reactive groups: 0

Topological Properties
Globularity: 0.109491	Sterimol/B1: 2.48732	Sterimol/B2: 4.95002	Sterimol/B3: 6.82536
Sterimol/B4: 6.97242	Sterimol/L: 19.0557

Surface and Volume Properties
Accessible surface: 711.121	Positive charged surface: 461.416	Negative charged surface: 249.705	Volume: 395.75
Hydrophobic surface: 580.087	Hydrophilic surface: 131.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.