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MMsINC code: MMs02458530

Type: Ionized
Formula: C₂₀H₂₅N₂O₃S+

SMILES:

S1c2c(C(=O)c3cc(O)ccc13)c(NCC[NH+](CC)CC)ccc2CO

InChI:

InChI=1/C20H24N2O3S/c1-3-22(4-2)10-9-21-16-7-5-13(12-23)20-18(16)19(25)15-11-14(24)6-8-17(15)26-20/h5-8,11,21,23-24H,3-4,9-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3531 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -3.79519	SlogP: 2.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0479559	Sterimol/B1: 2.09675	Sterimol/B2: 4.83192	Sterimol/B3: 5.28229
Sterimol/B4: 8.80918	Sterimol/L: 16.5368

Surface and Volume Properties
Accessible surface: 651.09	Positive charged surface: 444.586	Negative charged surface: 206.504	Volume: 363.5
Hydrophobic surface: 433.216	Hydrophilic surface: 217.874

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02458529
NCID-ZINC05392906