MMsINC Database Search


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MMsINC code: MMs02307258

Type: Ionized
Formula: C₁₉H₃₂NO₂S+

SMILES:

s1cccc1CC(OC(=O)C)C([NH+](CC)CC)C1CCCCC1

InChI:

InChI=1/C19H31NO2S/c1-4-20(5-2)19(16-10-7-6-8-11-16)18(22-15(3)21)14-17-12-9-13-23-17/h9,12-13,16,18-19H,4-8,10-11,14H2,1-3H3/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9701 kcal/mol

Physical Properties
Molecular Weight: 338.536 g/mol	logS: -4.3444	SlogP: 3.09587	Reactive groups: 0

Topological Properties
Globularity: 0.314893	Sterimol/B1: 2.45654	Sterimol/B2: 3.5461	Sterimol/B3: 6.5923
Sterimol/B4: 8.55	Sterimol/L: 14.5972

Surface and Volume Properties
Accessible surface: 590.744	Positive charged surface: 397.206	Negative charged surface: 193.538	Volume: 360.5
Hydrophobic surface: 524.698	Hydrophilic surface: 66.046

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

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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Parent related molecule:

MMs02307257
NCID-ZINC01671252