MMsINC Database Search


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MMsINC code: MMs00172173

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(OCC(=O)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C22H26N2O4S/c25-22(24-14-13-17-5-1-2-6-18(17)15-24)16-28-20-9-11-21(12-10-20)29(26,27)23-19-7-3-4-8-19/h1-2,5-6,9-12,19,23H,3-4,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7603 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -4.24751	SlogP: 3.13757	Reactive groups: 0

Topological Properties
Globularity: 0.0604543	Sterimol/B1: 3.23956	Sterimol/B2: 3.50187	Sterimol/B3: 5.16422
Sterimol/B4: 7.59034	Sterimol/L: 19.3494

Surface and Volume Properties
Accessible surface: 697.059	Positive charged surface: 435.233	Negative charged surface: 261.826	Volume: 385.375
Hydrophobic surface: 578.973	Hydrophilic surface: 118.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.