MMsINC Database Search


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MMsINC code: MMs03316375

Type: Ionized
Formula: C₁₄H₁₄NO₃S-

SMILES:

s1cc(nc1-c1ccc(OCCC)cc1)CC(=O)[O-]

InChI:

InChI=1/C14H15NO3S/c1-2-7-18-12-5-3-10(4-6-12)14-15-11(9-19-14)8-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9063 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.96377	SlogP: 1.89127	Reactive groups: 0

Topological Properties
Globularity: 0.0154918	Sterimol/B1: 2.75959	Sterimol/B2: 3.00635	Sterimol/B3: 3.30538
Sterimol/B4: 5.58478	Sterimol/L: 18.2656

Surface and Volume Properties
Accessible surface: 523.759	Positive charged surface: 289.413	Negative charged surface: 234.346	Volume: 258.75
Hydrophobic surface: 394.695	Hydrophilic surface: 129.064

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

MMs03316374
PUBCHEM-ZINC05592332