MMsINC Database Search


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MMsINC code: MMs03032067

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1056 kcal/mol

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

Topological Properties
Globularity: 0.115464	Sterimol/B1: 2.56966	Sterimol/B2: 3.18847	Sterimol/B3: 5.70765
Sterimol/B4: 6.88617	Sterimol/L: 16.216

Surface and Volume Properties
Accessible surface: 604.679	Positive charged surface: 372.023	Negative charged surface: 232.656	Volume: 362.625
Hydrophobic surface: 454.035	Hydrophilic surface: 150.644

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:

MMs03032066
PUBCHEM-ZINC03642998