MMsINC Database Search


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MMsINC code: MMs03688190

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)N1CCc2c(C1)cccc2)CO)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H28N2O4S/c1-22(2,3)18-8-10-19(11-9-18)29(27,28)23-20(15-25)21(26)24-13-12-16-6-4-5-7-17(16)14-24/h4-11,20,23,25H,12-15H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2564 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -5.05825	SlogP: 2.47457	Reactive groups: 0

Topological Properties
Globularity: 0.0845441	Sterimol/B1: 4.1974	Sterimol/B2: 4.32131	Sterimol/B3: 5.19754
Sterimol/B4: 6.82089	Sterimol/L: 16.6788

Surface and Volume Properties
Accessible surface: 667.703	Positive charged surface: 410.097	Negative charged surface: 257.606	Volume: 394.875
Hydrophobic surface: 468.281	Hydrophilic surface: 199.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.