MMsINC Database Search


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MMsINC code: MMs03319724

Type: Ionized
Formula: C₁₉H₂₄NO₂S+

SMILES:

S(CC(OC(=O)c1ccccc1)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C19H23NO2S/c1-20(2)13-14-23-15-18(16-9-5-3-6-10-16)22-19(21)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4476 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -4.39989	SlogP: 2.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0991565	Sterimol/B1: 2.96021	Sterimol/B2: 4.94087	Sterimol/B3: 5.56417
Sterimol/B4: 7.77434	Sterimol/L: 16.2009

Surface and Volume Properties
Accessible surface: 639.578	Positive charged surface: 432.883	Negative charged surface: 206.695	Volume: 343.75
Hydrophobic surface: 525.942	Hydrophilic surface: 113.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03319723
PUBCHEM-ZINC05599702