MMsINC Database Search


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MMsINC code: MMs01424822

Type: Neutral
Formula: C₂₂H₃₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H34N2O3S/c1-17-10-11-21(16-18(17)2)28(26,27)24-14-12-19(13-15-24)22(25)23-20-8-6-4-3-5-7-9-20/h10-11,16,19-20H,3-9,12-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.79 kcal/mol

Physical Properties
Molecular Weight: 406.591 g/mol	logS: -5.22929	SlogP: 3.93324	Reactive groups: 0

Topological Properties
Globularity: 0.119095	Sterimol/B1: 1.969	Sterimol/B2: 3.70069	Sterimol/B3: 4.82358
Sterimol/B4: 8.96808	Sterimol/L: 15.9062

Surface and Volume Properties
Accessible surface: 681.069	Positive charged surface: 461.631	Negative charged surface: 219.438	Volume: 399.875
Hydrophobic surface: 594.364	Hydrophilic surface: 86.705

Pharmacophoric Properties
Hydrogen bond donors: 1	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.