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MMsINC code: MMs03075970

Type: Ionized
Formula: C₁₉H₃₅N₂O₃S+

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)CCC[NH+](CCCC)CCCC)C

InChI:

InChI=1/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4382 kcal/mol

Physical Properties
Molecular Weight: 371.566 g/mol	logS: -3.35932	SlogP: 2.4523	Reactive groups: 0

Topological Properties
Globularity: 0.0408082	Sterimol/B1: 2.25833	Sterimol/B2: 2.68396	Sterimol/B3: 4.0615
Sterimol/B4: 10.9003	Sterimol/L: 19.8551

Surface and Volume Properties
Accessible surface: 727.851	Positive charged surface: 511.352	Negative charged surface: 216.499	Volume: 386.875
Hydrophobic surface: 541.39	Hydrophilic surface: 186.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03075969
PUBCHEM-ZINC03782823