MMsINC Database Search


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MMsINC code: MMs02800793

Type: Ionized
Formula: C₂₀H₂₇N₂O₄S+

SMILES:

S(=O)(=O)(c1c(cc(nc1OCC[NH+]1CCOCC1)C)C)c1ccccc1C

InChI:

InChI=1/C20H26N2O4S/c1-15-6-4-5-7-18(15)27(23,24)19-16(2)14-17(3)21-20(19)26-13-10-22-8-11-25-12-9-22/h4-7,14H,8-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7882 kcal/mol

Physical Properties
Molecular Weight: 391.512 g/mol	logS: -3.25224	SlogP: 1.13356	Reactive groups: 0

Topological Properties
Globularity: 0.207678	Sterimol/B1: 2.49922	Sterimol/B2: 5.83329	Sterimol/B3: 6.41305
Sterimol/B4: 7.45562	Sterimol/L: 12.863

Surface and Volume Properties
Accessible surface: 592.89	Positive charged surface: 423.993	Negative charged surface: 168.897	Volume: 372.875
Hydrophobic surface: 519.366	Hydrophilic surface: 73.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02800792
PUBCHEM-ZINC01388764