MMsINC Database Search


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MMsINC code: MMs02858510

Type: Ionized
Formula: C₁₉H₂₄NO₂S+

SMILES:

S(=O)(=O)(CC[NH+](C)C)C1c2c(CCc3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5216 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -3.95681	SlogP: 1.52934	Reactive groups: 0

Topological Properties
Globularity: 0.292543	Sterimol/B1: 3.11171	Sterimol/B2: 5.68026	Sterimol/B3: 6.16893
Sterimol/B4: 6.50931	Sterimol/L: 12.4266

Surface and Volume Properties
Accessible surface: 563.214	Positive charged surface: 382.328	Negative charged surface: 180.886	Volume: 330.625
Hydrophobic surface: 461.087	Hydrophilic surface: 102.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02858509
PUBCHEM-ZINC02029356