MMsINC Database Search


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MMsINC code: MMs02221394

Type: Ionized
Formula: C₂₀H₂₄NO₃S+

SMILES:

s1cccc1C(O)(C(OCC#CC[NH+](CC)CC)=O)c1ccccc1

InChI:

InChI=1/C20H23NO3S/c1-3-21(4-2)14-8-9-15-24-19(22)20(23,18-13-10-16-25-18)17-11-6-5-7-12-17/h5-7,10-13,16,23H,3-4,14-15H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7665 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -4.5948	SlogP: 1.76681	Reactive groups: 0

Topological Properties
Globularity: 0.164356	Sterimol/B1: 4.49153	Sterimol/B2: 4.50157	Sterimol/B3: 4.88559
Sterimol/B4: 6.84498	Sterimol/L: 15.2999

Surface and Volume Properties
Accessible surface: 604.944	Positive charged surface: 381.091	Negative charged surface: 223.853	Volume: 363
Hydrophobic surface: 457.963	Hydrophilic surface: 146.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02221393
NCID-ZINC01558426