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MMsINC code: MMs01297101

Type: Neutral
Formula: C₁₉H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(NCC([NH+]1CCOCC1)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2O3S/c1-19(17-8-4-2-5-9-17,21-12-14-24-15-13-21)16-20-25(22,23)18-10-6-3-7-11-18/h2-11,20H,12-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5212 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -3.48295	SlogP: 1.1069	Reactive groups: 0

Topological Properties
Globularity: 0.320645	Sterimol/B1: 2.86684	Sterimol/B2: 5.0815	Sterimol/B3: 5.69406
Sterimol/B4: 6.53705	Sterimol/L: 13.7916

Surface and Volume Properties
Accessible surface: 561.896	Positive charged surface: 350.594	Negative charged surface: 211.302	Volume: 352.125
Hydrophobic surface: 451.047	Hydrophilic surface: 110.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules

MMs01297102
ENAMINE-ZINC03179527