MMsINC Database Search


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MMsINC code: MMs01374101

Type: Neutral
Formula: C₁₉H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-16-7-9-18(10-8-16)25(23,24)21-13-11-20(12-14-21)15-19(22)17-5-3-2-4-6-17/h2-10,19,22H,11-15H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5356 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -3.36006	SlogP: 0.71332	Reactive groups: 0

Topological Properties
Globularity: 0.134455	Sterimol/B1: 1.969	Sterimol/B2: 3.69833	Sterimol/B3: 3.77282
Sterimol/B4: 8.72405	Sterimol/L: 15.07

Surface and Volume Properties
Accessible surface: 606.394	Positive charged surface: 390.336	Negative charged surface: 216.058	Volume: 350.375
Hydrophobic surface: 496.063	Hydrophilic surface: 110.331

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

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Ions/Tautomers related molecules

MMs01374102
ENAMINE-ZINC03327183