MMsINC Database Search


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MMsINC code: MMs02517766

Type: Ionized
Formula: C₁₅H₂₄NO₂S+

SMILES:

s1cccc1C1([NH+]2CC(O)C(O)CC2)CCCCC1

InChI:

InChI=1/C15H23NO2S/c17-12-6-9-16(11-13(12)18)15(7-2-1-3-8-15)14-5-4-10-19-14/h4-5,10,12-13,17-18H,1-3,6-9,11H2/p+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2779 kcal/mol

Physical Properties
Molecular Weight: 282.428 g/mol	logS: -2.45528	SlogP: 1.2294	Reactive groups: 0

Topological Properties
Globularity: 0.367124	Sterimol/B1: 2.47956	Sterimol/B2: 3.58812	Sterimol/B3: 4.29417
Sterimol/B4: 8.72264	Sterimol/L: 11.2591

Surface and Volume Properties
Accessible surface: 480.295	Positive charged surface: 334.747	Negative charged surface: 145.548	Volume: 281.125
Hydrophobic surface: 392.35	Hydrophilic surface: 87.945

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

search links for this molecule:

Parent related molecule:

MMs02517765
NCID-ZINC06018977